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/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(....(((..(((((.((.(((........))))).)))))..))).....)..)))............._ nucl1: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 22, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 18, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 14, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 5, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 4, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 3, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 64 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(....(((..(((((.((.(((........))))).)))))..))).....)..)))............._ nucl1: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 22, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 18, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 14, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 5, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 4, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 3, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 64 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(....(((..(((((.((.(((........))))).)))))..))).....)..)))............._ nucl1: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 22, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 18, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 14, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 5, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 4, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 3, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 64 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(....(((..(((((.((.(((........))))).)))))..))).....)..)))............._ nucl1: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 22, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 18, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 14, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 5, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 4, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 3, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 64 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(....(((..(((((.((.(((........))))).)))))..))).....)..)))............._ nucl1: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 22, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 18, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 14, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 5, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 4, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 3, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 64 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(....(((..(((((.((.(((........))))).)))))..))).....)..)))............._ nucl1: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 22, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 18, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 14, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 5, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 4, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 3, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 64 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(....(((..(((((.((.(((........))))).)))))..))).....)..)))............._ nucl1: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 22, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 18, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 14, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 5, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 4, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 3, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 64 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(....(((..(((((.((.(((........))))).)))))..))).....)..)))............._ nucl1: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 22, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 18, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 14, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 5, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 4, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 3, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 64 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(....(((..(((((.((.(((........))))).)))))..))).....)..)))............._ nucl1: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 22, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 18, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 14, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 5, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 4, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 3, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 64 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq1-4hits-ac-remove-6c3528b0/inputs/seq.fa: 1 curr_seq: _AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AACGAUGCCGACUAGGGAUUGGCAAAUGUUUUUUCAAUGAUUUCGCCAGCACCUUGUGGGAAAUCUAAGUUCUUGUGU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((..(....(((..(((((.((.(((........))))).)))))..))).....)..)))............._ nucl1: 29, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 28, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 27, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 24, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 22, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 21, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 20, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 19, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 18, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 15, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 14, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 13, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 8, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 5, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 4, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 3, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 64 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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: 992.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 992.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1297.676 (S_DIST_RNA) chem. 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: 992.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 992.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1297.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 992.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 992.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1297.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 992.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 992.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1297.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 992.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 992.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1297.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 992.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 992.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1297.676 (S_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: 992.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 992.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1297.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 992.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 992.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1297.676 (S_DIST_RNA) chem. 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: 992.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 992.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1297.676 (S_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: 992.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 992.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.764543 (E_RNA) where: Base-Base interactions energy: -0.898 where: short stacking energy: -0.898 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1297.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -523.819497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.819497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459716 (E_RNA) where: Base-Base interactions energy: -318.008 where: short stacking energy: -135.521 Base-Backbone interact. energy: -0.653 local terms energy: -213.798021 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -568.862785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.862785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944995 (E_RNA) where: Base-Base interactions energy: -362.277 where: short stacking energy: -198.996 Base-Backbone interact. energy: -0.234 local terms energy: -211.434108 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -608.608837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.608837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.362488 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -175.737 Base-Backbone interact. energy: 0.864 local terms energy: -200.466452 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -497.002299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.002299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.630793 (E_RNA) where: Base-Base interactions energy: -316.815 where: short stacking energy: -120.240 Base-Backbone interact. energy: -0.147 local terms energy: -183.668639 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -511.442806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.442806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.587112 (E_RNA) where: Base-Base interactions energy: -341.917 where: short stacking energy: -145.321 Base-Backbone interact. energy: -1.382 local terms energy: -178.287643 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 10.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -496.827252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.827252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.107075 (E_RNA) where: Base-Base interactions energy: -321.445 where: short stacking energy: -143.719 Base-Backbone interact. energy: -0.037 local terms energy: -182.625455 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -484.773489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.773489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.096686 (E_RNA) where: Base-Base interactions energy: -310.006 where: short stacking energy: -140.124 Base-Backbone interact. energy: -1.202 local terms energy: -180.888507 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -327.010255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.010255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.453883 (E_RNA) where: Base-Base interactions energy: -202.486 where: short stacking energy: -70.797 Base-Backbone interact. energy: -1.365 local terms energy: -136.602729 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -0.359 Dist. restrs. and SS energy: 13.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -324.190360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.190360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.765565 (E_RNA) where: Base-Base interactions energy: -189.877 where: short stacking energy: -88.211 Base-Backbone interact. energy: 1.638 local terms energy: -150.526482 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 14.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -338.051922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.051922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.896422 (E_RNA) where: Base-Base interactions energy: -213.656 where: short stacking energy: -96.136 Base-Backbone interact. energy: 0.011 local terms energy: -133.251807 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -573.748689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.748689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074898 (E_RNA) where: Base-Base interactions energy: -352.839 where: short stacking energy: -156.193 Base-Backbone interact. energy: -1.550 local terms energy: -230.686322 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 11.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -672.176395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.176395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.768598 (E_RNA) where: Base-Base interactions energy: -447.141 where: short stacking energy: -191.813 Base-Backbone interact. energy: -2.052 local terms energy: -223.575160 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -619.926729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.926729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.575371 (E_RNA) where: Base-Base interactions energy: -408.571 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.917 local terms energy: -215.087334 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -614.956387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.956387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.382142 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.644 local terms energy: -200.074848 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -555.079089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.079089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998399 (E_RNA) where: Base-Base interactions energy: -343.735 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.251 local terms energy: -215.011936 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -563.706502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.706502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.858688 (E_RNA) where: Base-Base interactions energy: -370.035 where: short stacking energy: -146.298 Base-Backbone interact. energy: -1.167 local terms energy: -198.656598 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -511.867896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.867896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.067438 (E_RNA) where: Base-Base interactions energy: -335.400 where: short stacking energy: -141.923 Base-Backbone interact. energy: 2.428 local terms energy: -182.095232 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 3.200 (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: 3 Temperature: 1.250000 Total energy: -414.182658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.182658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.905599 (E_RNA) where: Base-Base interactions energy: -258.236 where: short stacking energy: -116.552 Base-Backbone interact. energy: 1.898 local terms energy: -165.567407 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -385.342385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.342385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.601717 (E_RNA) where: Base-Base interactions energy: -244.526 where: short stacking energy: -105.527 Base-Backbone interact. energy: 0.568 local terms energy: -149.643470 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 8.259 (S_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: -421.581144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.581144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.908351 (E_RNA) where: Base-Base interactions energy: -270.084 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.826 local terms energy: -164.998104 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 14.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -734.308832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.308832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.464357 (E_RNA) where: Base-Base interactions energy: -498.678 where: short stacking energy: -202.455 Base-Backbone interact. energy: -2.421 local terms energy: -233.365322 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -57.902 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -573.656868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.656868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.071838 (E_RNA) where: Base-Base interactions energy: -369.939 where: short stacking energy: -161.745 Base-Backbone interact. energy: 0.470 local terms energy: -215.602968 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 11.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -647.140117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.140117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.387521 (E_RNA) where: Base-Base interactions energy: -445.105 where: short stacking energy: -190.332 Base-Backbone interact. energy: -0.943 local terms energy: -209.339832 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -645.125967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.125967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.952812 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -175.184 Base-Backbone interact. energy: -1.365 local terms energy: -211.327027 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -608.275128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.275128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.280901 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -178.491 Base-Backbone interact. energy: -0.558 local terms energy: -224.395155 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -530.010776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.010776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.894868 (E_RNA) where: Base-Base interactions energy: -320.023 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.387 local terms energy: -213.485036 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -559.936518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.936518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563685 (E_RNA) where: Base-Base interactions energy: -362.840 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.766 local terms energy: -197.957841 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -444.614770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.614770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.444020 (E_RNA) where: Base-Base interactions energy: -280.029 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.725 local terms energy: -173.689386 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -503.644341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.644341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.222803 (E_RNA) where: Base-Base interactions energy: -330.478 where: short stacking energy: -137.396 Base-Backbone interact. energy: 0.224 local terms energy: -182.968024 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -407.394311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.394311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.939567 (E_RNA) where: Base-Base interactions energy: -251.384 where: short stacking energy: -104.091 Base-Backbone interact. energy: -1.261 local terms energy: -166.295237 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 11.545 (S_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: 5 Temperature: 0.900000 Total energy: -724.881103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.881103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.055871 (E_RNA) where: Base-Base interactions energy: -491.245 where: short stacking energy: -209.309 Base-Backbone interact. energy: -1.517 local terms energy: -233.293911 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -750.602368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.602368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.750179 (E_RNA) where: Base-Base interactions energy: -525.311 where: short stacking energy: -209.968 Base-Backbone interact. energy: -1.811 local terms energy: -224.628257 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -583.700202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.700202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133458 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -151.099 Base-Backbone interact. energy: -1.485 local terms energy: -210.992445 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 12.433 (S_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: 5 Temperature: 1.050000 Total energy: -675.614278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.614278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.850640 (E_RNA) where: Base-Base interactions energy: -467.323 where: short stacking energy: -191.206 Base-Backbone interact. energy: 0.686 local terms energy: -217.213886 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -612.634903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.634903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.622664 (E_RNA) where: Base-Base interactions energy: -419.478 where: short stacking energy: -162.698 Base-Backbone interact. energy: 0.363 local terms energy: -199.508229 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -610.702787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.702787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.895225 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -167.840 Base-Backbone interact. energy: 0.421 local terms energy: -213.064076 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -570.582221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.582221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.385895 (E_RNA) where: Base-Base interactions energy: -375.007 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.885 local terms energy: -200.493364 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -528.490576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.490576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.960265 (E_RNA) where: Base-Base interactions energy: -356.109 where: short stacking energy: -151.062 Base-Backbone interact. energy: -1.513 local terms energy: -174.338253 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. 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: -452.367245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.367245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.210644 (E_RNA) where: Base-Base interactions energy: -287.390 where: short stacking energy: -122.496 Base-Backbone interact. energy: -0.354 local terms energy: -177.466809 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 12.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -448.920498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.920498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.575851 (E_RNA) where: Base-Base interactions energy: -304.690 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.235 local terms energy: -152.651667 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -745.144262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.144262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.771247 (E_RNA) where: Base-Base interactions energy: -513.211 where: short stacking energy: -210.907 Base-Backbone interact. energy: -2.432 local terms energy: -230.128158 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -54.009 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -758.743356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.743356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.988954 (E_RNA) where: Base-Base interactions energy: -511.235 where: short stacking energy: -222.835 Base-Backbone interact. energy: -1.033 local terms energy: -248.721290 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -58.635 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -742.832364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.832364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.928515 (E_RNA) where: Base-Base interactions energy: -507.084 where: short stacking energy: -200.081 Base-Backbone interact. energy: 0.181 local terms energy: -242.025552 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -597.354067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.354067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.132775 (E_RNA) where: Base-Base interactions energy: -391.274 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.176 local terms energy: -211.682586 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -669.835888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.835888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.816606 (E_RNA) where: Base-Base interactions energy: -458.141 where: short stacking energy: -192.912 Base-Backbone interact. energy: -1.438 local terms energy: -214.237175 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -614.725093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.725093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.226279 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -180.589 Base-Backbone interact. energy: -0.724 local terms energy: -210.414415 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -539.930619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.930619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.536773 (E_RNA) where: Base-Base interactions energy: -355.428 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.940 local terms energy: -189.168817 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -552.654524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.654524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.599082 (E_RNA) where: Base-Base interactions energy: -352.348 where: short stacking energy: -151.149 Base-Backbone interact. energy: -2.206 local terms energy: -199.045050 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -519.134776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.134776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.679857 (E_RNA) where: Base-Base interactions energy: -358.701 where: short stacking energy: -140.105 Base-Backbone interact. energy: -1.117 local terms energy: -164.861717 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -455.000686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.000686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.325478 (E_RNA) where: Base-Base interactions energy: -297.032 where: short stacking energy: -118.981 Base-Backbone interact. energy: -1.140 local terms energy: -162.153239 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -742.247835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.247835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.540006 (E_RNA) where: Base-Base interactions energy: -500.574 where: short stacking energy: -205.937 Base-Backbone interact. energy: -1.226 local terms energy: -241.739959 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -54.886 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -734.875494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.875494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.355781 (E_RNA) where: Base-Base interactions energy: -504.412 where: short stacking energy: -206.662 Base-Backbone interact. energy: -1.125 local terms energy: -234.819410 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -762.696307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.696307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.278149 (E_RNA) where: Base-Base interactions energy: -536.283 where: short stacking energy: -219.256 Base-Backbone interact. energy: -1.165 local terms energy: -230.830311 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -698.240110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.240110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.387465 (E_RNA) where: Base-Base interactions energy: -475.970 where: short stacking energy: -183.129 Base-Backbone interact. energy: 0.906 local terms energy: -224.323242 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -597.440657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.440657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.730183 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -171.066 Base-Backbone interact. energy: 0.504 local terms energy: -202.935032 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 11.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -594.328495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.328495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.554609 (E_RNA) where: Base-Base interactions energy: -383.921 where: short stacking energy: -175.148 Base-Backbone interact. energy: -2.383 local terms energy: -212.250035 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -516.137084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.137084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.101824 (E_RNA) where: Base-Base interactions energy: -350.604 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.757 local terms energy: -167.740596 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -545.176574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.176574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.506503 (E_RNA) where: Base-Base interactions energy: -354.373 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.723 local terms energy: -192.411272 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -537.242374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.242374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.489997 (E_RNA) where: Base-Base interactions energy: -353.786 where: short stacking energy: -152.436 Base-Backbone interact. energy: 2.581 local terms energy: -187.284698 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -454.688937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.688937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.754451 (E_RNA) where: Base-Base interactions energy: -301.386 where: short stacking energy: -130.806 Base-Backbone interact. energy: 0.850 local terms energy: -159.218381 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -772.553407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.553407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.065574 (E_RNA) where: Base-Base interactions energy: -520.214 where: short stacking energy: -204.133 Base-Backbone interact. energy: -0.697 local terms energy: -259.153972 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -62.807 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -719.196575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.196575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.576649 (E_RNA) where: Base-Base interactions energy: -479.900 where: short stacking energy: -171.792 Base-Backbone interact. energy: -2.784 local terms energy: -237.892193 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -735.743716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.743716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.808189 (E_RNA) where: Base-Base interactions energy: -495.326 where: short stacking energy: -223.343 Base-Backbone interact. energy: -1.547 local terms energy: -245.935763 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -671.600758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.600758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.976370 (E_RNA) where: Base-Base interactions energy: -456.645 where: short stacking energy: -186.596 Base-Backbone interact. energy: -1.931 local terms energy: -214.400398 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -664.988975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.988975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.562805 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -193.502 Base-Backbone interact. energy: 0.888 local terms energy: -231.879005 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -552.434726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.434726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.652715 (E_RNA) where: Base-Base interactions energy: -357.796 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.767 local terms energy: -198.089814 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -585.986935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.964516 (E_RNA) where: Base-Base interactions energy: -394.876 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.049 local terms energy: -192.039828 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -504.223759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.223759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.790055 (E_RNA) where: Base-Base interactions energy: -308.176 where: short stacking energy: -121.815 Base-Backbone interact. energy: -1.040 local terms energy: -197.574075 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -548.850417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.850417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264886 (E_RNA) where: Base-Base interactions energy: -371.137 where: short stacking energy: -149.832 Base-Backbone interact. energy: 5.376 local terms energy: -185.503840 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -452.256144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.256144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.522195 (E_RNA) where: Base-Base interactions energy: -302.821 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.074 local terms energy: -162.627691 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 13.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -772.439477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.439477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.435492 (E_RNA) where: Base-Base interactions energy: -543.592 where: short stacking energy: -202.517 Base-Backbone interact. energy: -0.400 local terms energy: -237.443689 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -763.458265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.458265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.361096 (E_RNA) where: Base-Base interactions energy: -514.103 where: short stacking energy: -235.409 Base-Backbone interact. energy: 0.383 local terms energy: -257.640697 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -65.728 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -701.241522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.241522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.880680 (E_RNA) where: Base-Base interactions energy: -466.591 where: short stacking energy: -184.488 Base-Backbone interact. energy: -3.107 local terms energy: -233.183092 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -649.908028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.908028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.337605 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -186.569 Base-Backbone interact. energy: -2.627 local terms energy: -222.719205 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -667.309043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.309043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.803325 (E_RNA) where: Base-Base interactions energy: -449.902 where: short stacking energy: -181.894 Base-Backbone interact. energy: -0.060 local terms energy: -218.841483 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -644.360746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.360746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.817334 (E_RNA) where: Base-Base interactions energy: -446.015 where: short stacking energy: -179.010 Base-Backbone interact. energy: -0.606 local terms energy: -199.196191 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -561.359582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.444881 (E_RNA) where: Base-Base interactions energy: -378.179 where: short stacking energy: -162.252 Base-Backbone interact. energy: -2.403 local terms energy: -189.862856 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -563.490857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.490857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.610793 (E_RNA) where: Base-Base interactions energy: -358.734 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.853 local terms energy: -207.023776 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -501.439133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.439133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.766326 (E_RNA) where: Base-Base interactions energy: -337.652 where: short stacking energy: -127.279 Base-Backbone interact. energy: -1.774 local terms energy: -164.340206 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -444.394630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.394630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.679672 (E_RNA) where: Base-Base interactions energy: -278.065 where: short stacking energy: -124.029 Base-Backbone interact. energy: 0.851 local terms energy: -180.465180 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 13.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -774.952218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.952218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.531211 (E_RNA) where: Base-Base interactions energy: -513.478 where: short stacking energy: -210.917 Base-Backbone interact. energy: -1.213 local terms energy: -267.840065 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -775.158620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.158620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.931426 (E_RNA) where: Base-Base interactions energy: -524.583 where: short stacking energy: -239.061 Base-Backbone interact. energy: -0.541 local terms energy: -255.808010 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -699.827759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.827759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.083127 (E_RNA) where: Base-Base interactions energy: -458.769 where: short stacking energy: -195.796 Base-Backbone interact. energy: -1.556 local terms energy: -240.758894 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -692.174209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.174209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.736837 (E_RNA) where: Base-Base interactions energy: -483.777 where: short stacking energy: -192.823 Base-Backbone interact. energy: -3.292 local terms energy: -208.668263 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -673.484382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.484382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.620685 (E_RNA) where: Base-Base interactions energy: -446.281 where: short stacking energy: -204.022 Base-Backbone interact. energy: -1.346 local terms energy: -228.993342 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -605.599044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.599044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.463963 (E_RNA) where: Base-Base interactions energy: -398.492 where: short stacking energy: -165.324 Base-Backbone interact. energy: -1.090 local terms energy: -206.882458 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -600.690963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.250021 (E_RNA) where: Base-Base interactions energy: -383.751 where: short stacking energy: -151.414 Base-Backbone interact. energy: -1.229 local terms energy: -217.269796 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -540.125030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.125030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.642441 (E_RNA) where: Base-Base interactions energy: -348.502 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.939 local terms energy: -193.201714 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -550.247814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.247814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.321143 (E_RNA) where: Base-Base interactions energy: -365.491 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.716 local terms energy: -189.113863 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -495.288520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.288520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.064576 (E_RNA) where: Base-Base interactions energy: -331.686 where: short stacking energy: -127.559 Base-Backbone interact. energy: 2.340 local terms energy: -168.719147 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -765.267757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.267757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.954958 (E_RNA) where: Base-Base interactions energy: -516.590 where: short stacking energy: -199.238 Base-Backbone interact. energy: -0.646 local terms energy: -254.719002 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -783.729957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.729957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.533471 (E_RNA) where: Base-Base interactions energy: -532.824 where: short stacking energy: -224.842 Base-Backbone interact. energy: -0.293 local terms energy: -258.416122 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -68.703 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. 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: -673.073672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.073672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.845245 (E_RNA) where: Base-Base interactions energy: -450.892 where: short stacking energy: -192.996 Base-Backbone interact. energy: -1.650 local terms energy: -221.303208 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -689.073030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.073030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.568219 (E_RNA) where: Base-Base interactions energy: -473.215 where: short stacking energy: -199.742 Base-Backbone interact. energy: -2.127 local terms energy: -216.225887 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -638.072750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.072750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.664242 (E_RNA) where: Base-Base interactions energy: -423.029 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.402 local terms energy: -217.233658 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -635.929785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.929785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.283860 (E_RNA) where: Base-Base interactions energy: -432.631 where: short stacking energy: -176.840 Base-Backbone interact. energy: -0.355 local terms energy: -204.297738 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -601.786160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.786160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.562405 (E_RNA) where: Base-Base interactions energy: -410.797 where: short stacking energy: -178.816 Base-Backbone interact. energy: -0.601 local terms energy: -192.164404 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -608.559734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.352457 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -175.847 Base-Backbone interact. energy: -1.250 local terms energy: -212.107334 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -567.182503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.985605 (E_RNA) where: Base-Base interactions energy: -377.083 where: short stacking energy: -147.711 Base-Backbone interact. energy: 0.542 local terms energy: -197.445431 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -568.186434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.186434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.372927 (E_RNA) where: Base-Base interactions energy: -375.046 where: short stacking energy: -157.214 Base-Backbone interact. energy: 2.519 local terms energy: -196.846092 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -796.170531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.170531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.674111 (E_RNA) where: Base-Base interactions energy: -531.949 where: short stacking energy: -232.465 Base-Backbone interact. energy: -0.601 local terms energy: -271.123506 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -72.776 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -766.959606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.959606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.469838 (E_RNA) where: Base-Base interactions energy: -529.050 where: short stacking energy: -210.589 Base-Backbone interact. energy: -0.197 local terms energy: -246.222736 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -716.187991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.187991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.938902 (E_RNA) where: Base-Base interactions energy: -482.148 where: short stacking energy: -210.135 Base-Backbone interact. energy: -2.610 local terms energy: -240.181021 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -668.641611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.641611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.418205 (E_RNA) where: Base-Base interactions energy: -442.643 where: short stacking energy: -190.426 Base-Backbone interact. energy: -0.866 local terms energy: -225.909570 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -658.685894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.685894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.976099 (E_RNA) where: Base-Base interactions energy: -450.249 where: short stacking energy: -198.174 Base-Backbone interact. energy: 1.272 local terms energy: -214.999827 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -660.104587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.104587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.840414 (E_RNA) where: Base-Base interactions energy: -422.551 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.393 local terms energy: -239.895949 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -625.964946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.964946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.010104 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -167.645 Base-Backbone interact. energy: -1.258 local terms energy: -209.684691 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -615.820905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.820905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.262897 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -182.486 Base-Backbone interact. energy: -0.831 local terms energy: -205.186754 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -576.221591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.221591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.390633 (E_RNA) where: Base-Base interactions energy: -389.492 where: short stacking energy: -178.082 Base-Backbone interact. energy: 0.891 local terms energy: -191.789704 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -545.831531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.831531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.114687 (E_RNA) where: Base-Base interactions energy: -373.230 where: short stacking energy: -151.146 Base-Backbone interact. energy: 0.666 local terms energy: -182.550803 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -809.942357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.942357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.144584 (E_RNA) where: Base-Base interactions energy: -540.831 where: short stacking energy: -245.899 Base-Backbone interact. energy: -0.240 local terms energy: -277.074060 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -55.934 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -740.638380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.638380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.263184 (E_RNA) where: Base-Base interactions energy: -497.377 where: short stacking energy: -227.070 Base-Backbone interact. energy: -1.959 local terms energy: -248.927259 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -754.514666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.514666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.272045 (E_RNA) where: Base-Base interactions energy: -507.467 where: short stacking energy: -196.144 Base-Backbone interact. energy: -0.920 local terms energy: -252.885230 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -61.823 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -689.713949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.713949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.789728 (E_RNA) where: Base-Base interactions energy: -449.068 where: short stacking energy: -205.007 Base-Backbone interact. energy: 0.033 local terms energy: -241.754020 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -669.915773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.915773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.759090 (E_RNA) where: Base-Base interactions energy: -447.487 where: short stacking energy: -201.260 Base-Backbone interact. energy: -0.263 local terms energy: -224.009179 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -638.295389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.295389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.181939 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -167.507 Base-Backbone interact. energy: -1.249 local terms energy: -215.490256 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -626.719214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.719214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.140058 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.460 local terms energy: -206.539021 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -651.617604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.617604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.331517 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -174.873 Base-Backbone interact. energy: -0.528 local terms energy: -212.790302 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -570.856127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.856127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.273442 (E_RNA) where: Base-Base interactions energy: -385.831 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.955 local terms energy: -189.488064 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -559.346297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.346297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.882725 (E_RNA) where: Base-Base interactions energy: -352.402 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.688 local terms energy: -211.793186 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -793.915981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.915981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.675905 (E_RNA) where: Base-Base interactions energy: -534.846 where: short stacking energy: -239.178 Base-Backbone interact. energy: -0.120 local terms energy: -267.709176 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -76.566 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -749.564002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.564002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.964637 (E_RNA) where: Base-Base interactions energy: -517.757 where: short stacking energy: -214.168 Base-Backbone interact. energy: -0.983 local terms energy: -238.224511 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -798.603603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.603603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.715395 (E_RNA) where: Base-Base interactions energy: -532.667 where: short stacking energy: -222.432 Base-Backbone interact. energy: -1.910 local terms energy: -272.138305 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -692.138382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.138382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.900838 (E_RNA) where: Base-Base interactions energy: -446.990 where: short stacking energy: -210.817 Base-Backbone interact. energy: -1.211 local terms energy: -250.699920 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -701.039625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.039625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.613055 (E_RNA) where: Base-Base interactions energy: -452.675 where: short stacking energy: -204.688 Base-Backbone interact. energy: -1.720 local terms energy: -249.217874 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -646.396070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.396070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.275497 (E_RNA) where: Base-Base interactions energy: -437.326 where: short stacking energy: -181.567 Base-Backbone interact. energy: -0.657 local terms energy: -213.291858 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -715.775801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.775801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.235154 (E_RNA) where: Base-Base interactions energy: -477.241 where: short stacking energy: -198.926 Base-Backbone interact. energy: 0.099 local terms energy: -240.093814 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -67.743 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -603.203654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.203654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.224380 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -180.610 Base-Backbone interact. energy: -0.746 local terms energy: -206.633597 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -596.831198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.831198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.090610 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.906 local terms energy: -205.729846 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -500.573198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.573198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.627924 (E_RNA) where: Base-Base interactions energy: -347.520 where: short stacking energy: -149.600 Base-Backbone interact. energy: 0.235 local terms energy: -165.343781 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 12.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -823.748512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.748512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.426124 (E_RNA) where: Base-Base interactions energy: -562.513 where: short stacking energy: -233.966 Base-Backbone interact. energy: -0.133 local terms energy: -270.780365 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -67.502 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -815.459568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.459568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.004541 (E_RNA) where: Base-Base interactions energy: -573.148 where: short stacking energy: -235.735 Base-Backbone interact. energy: -2.093 local terms energy: -247.764267 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -67.868 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -716.684141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.684141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.463252 (E_RNA) where: Base-Base interactions energy: -487.783 where: short stacking energy: -199.842 Base-Backbone interact. energy: -0.926 local terms energy: -236.753784 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -712.212961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.212961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.631281 (E_RNA) where: Base-Base interactions energy: -464.970 where: short stacking energy: -210.782 Base-Backbone interact. energy: -0.695 local terms energy: -247.966308 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -64.880 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -651.392619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.392619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.268472 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -188.680 Base-Backbone interact. energy: 1.439 local terms energy: -223.251108 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -753.359323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.359323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.684333 (E_RNA) where: Base-Base interactions energy: -513.681 where: short stacking energy: -208.133 Base-Backbone interact. energy: -0.332 local terms energy: -241.670729 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -66.211 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -622.771484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.771484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.460502 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -175.092 Base-Backbone interact. energy: -1.056 local terms energy: -209.614802 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -599.043852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891072 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -170.121 Base-Backbone interact. energy: -1.483 local terms energy: -218.209631 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -564.545490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.545490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025245 (E_RNA) where: Base-Base interactions energy: -401.195 where: short stacking energy: -169.973 Base-Backbone interact. energy: 0.477 local terms energy: -168.307396 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -519.004342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.004342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.191859 (E_RNA) where: Base-Base interactions energy: -335.280 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.626 local terms energy: -193.286748 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 10.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -844.180808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.180808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.973831 (E_RNA) where: Base-Base interactions energy: -582.818 where: short stacking energy: -240.665 Base-Backbone interact. energy: -0.909 local terms energy: -269.246479 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -69.748 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -798.749508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.749508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.455643 (E_RNA) where: Base-Base interactions energy: -551.773 where: short stacking energy: -235.932 Base-Backbone interact. energy: -0.759 local terms energy: -254.924182 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -718.055002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.055002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.172583 (E_RNA) where: Base-Base interactions energy: -491.004 where: short stacking energy: -199.646 Base-Backbone interact. energy: -2.203 local terms energy: -231.965690 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -701.663947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.663947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.531675 (E_RNA) where: Base-Base interactions energy: -491.197 where: short stacking energy: -210.534 Base-Backbone interact. energy: -0.516 local terms energy: -210.818874 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -757.223707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.223707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.561418 (E_RNA) where: Base-Base interactions energy: -507.752 where: short stacking energy: -205.387 Base-Backbone interact. energy: -0.429 local terms energy: -250.379973 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -681.485543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.485543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.491885 (E_RNA) where: Base-Base interactions energy: -470.771 where: short stacking energy: -200.364 Base-Backbone interact. energy: 2.453 local terms energy: -217.173364 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -55.450 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -610.453551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.453551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.783469 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.960 local terms energy: -211.148247 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -616.670934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.670934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.216173 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -177.279 Base-Backbone interact. energy: 0.362 local terms energy: -199.825600 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 8.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -546.329148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.329148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.788010 (E_RNA) where: Base-Base interactions energy: -376.265 where: short stacking energy: -151.775 Base-Backbone interact. energy: -0.416 local terms energy: -172.107084 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -475.188232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.188232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.958364 (E_RNA) where: Base-Base interactions energy: -311.033 where: short stacking energy: -125.995 Base-Backbone interact. energy: -1.526 local terms energy: -169.399780 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -850.621100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.621100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.670602 (E_RNA) where: Base-Base interactions energy: -612.448 where: short stacking energy: -246.924 Base-Backbone interact. energy: -1.297 local terms energy: -244.926242 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -68.749 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -782.055444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.055444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.834947 (E_RNA) where: Base-Base interactions energy: -527.691 where: short stacking energy: -229.408 Base-Backbone interact. energy: -0.237 local terms energy: -262.906705 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -71.592 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -722.926411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.926411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.499299 (E_RNA) where: Base-Base interactions energy: -481.466 where: short stacking energy: -215.242 Base-Backbone interact. energy: -1.273 local terms energy: -247.760393 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -64.200 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -797.665574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.665574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.694430 (E_RNA) where: Base-Base interactions energy: -542.777 where: short stacking energy: -233.534 Base-Backbone interact. energy: -0.738 local terms energy: -255.179658 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -74.079 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -696.050613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.050613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.559076 (E_RNA) where: Base-Base interactions energy: -465.087 where: short stacking energy: -198.217 Base-Backbone interact. energy: -2.980 local terms energy: -229.492111 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -690.524217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.524217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.848390 (E_RNA) where: Base-Base interactions energy: -474.926 where: short stacking energy: -204.349 Base-Backbone interact. energy: -1.703 local terms energy: -216.218559 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -56.447 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -613.381673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.381673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.808447 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -193.663 Base-Backbone interact. energy: 2.467 local terms energy: -209.538191 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -579.576350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.576350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090674 (E_RNA) where: Base-Base interactions energy: -379.582 where: short stacking energy: -167.582 Base-Backbone interact. energy: 0.814 local terms energy: -203.322674 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -587.857544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.857544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744011 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -153.963 Base-Backbone interact. energy: 0.762 local terms energy: -204.516050 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -486.120402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.120402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.093492 (E_RNA) where: Base-Base interactions energy: -319.082 where: short stacking energy: -131.971 Base-Backbone interact. energy: 1.950 local terms energy: -179.962019 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 10.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -851.095937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.095937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.517907 (E_RNA) where: Base-Base interactions energy: -597.135 where: short stacking energy: -238.612 Base-Backbone interact. energy: -0.836 local terms energy: -262.547469 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -789.714941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.714941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.173893 (E_RNA) where: Base-Base interactions energy: -534.722 where: short stacking energy: -230.593 Base-Backbone interact. energy: -0.255 local terms energy: -263.196457 where: bonds (distance) C4'-P energy: -59.684 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -815.300460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.300460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.806114 (E_RNA) where: Base-Base interactions energy: -555.041 where: short stacking energy: -240.275 Base-Backbone interact. energy: 0.440 local terms energy: -261.205176 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -701.241060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.241060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.371829 (E_RNA) where: Base-Base interactions energy: -478.047 where: short stacking energy: -195.612 Base-Backbone interact. energy: -0.685 local terms energy: -229.640618 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -668.227710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.227710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.906468 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -204.590 Base-Backbone interact. energy: 0.224 local terms energy: -237.425495 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -684.005289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.005289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.415762 (E_RNA) where: Base-Base interactions energy: -468.670 where: short stacking energy: -196.658 Base-Backbone interact. energy: -0.735 local terms energy: -217.010994 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -617.814999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.814999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.871883 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.865 local terms energy: -204.586352 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -571.885304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.885304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.942123 (E_RNA) where: Base-Base interactions energy: -384.834 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.604 local terms energy: -190.503526 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -588.783329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.783329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.993902 (E_RNA) where: Base-Base interactions energy: -398.084 where: short stacking energy: -190.714 Base-Backbone interact. energy: 1.751 local terms energy: -200.661460 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -448.445261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.445261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.660892 (E_RNA) where: Base-Base interactions energy: -288.174 where: short stacking energy: -118.488 Base-Backbone interact. energy: -1.793 local terms energy: -172.693030 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 14.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -856.314591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.314591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.188851 (E_RNA) where: Base-Base interactions energy: -604.564 where: short stacking energy: -230.578 Base-Backbone interact. energy: 0.330 local terms energy: -260.954862 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -59.938 Dist. restrs. and SS energy: 8.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -787.136512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.136512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.469157 (E_RNA) where: Base-Base interactions energy: -535.760 where: short stacking energy: -240.546 Base-Backbone interact. energy: -0.079 local terms energy: -259.630495 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -822.535045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.535045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.712932 (E_RNA) where: Base-Base interactions energy: -562.392 where: short stacking energy: -249.609 Base-Backbone interact. energy: -0.948 local terms energy: -260.372811 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -78.679 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -723.808706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.808706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.705462 (E_RNA) where: Base-Base interactions energy: -492.153 where: short stacking energy: -199.269 Base-Backbone interact. energy: -0.582 local terms energy: -238.970212 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 7.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -656.336049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.336049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.806384 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -181.308 Base-Backbone interact. energy: -0.505 local terms energy: -221.587032 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -55.156 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -713.209384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.209384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.156684 (E_RNA) where: Base-Base interactions energy: -476.791 where: short stacking energy: -215.648 Base-Backbone interact. energy: -0.527 local terms energy: -239.838501 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -663.570352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.570352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.336624 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -201.525 Base-Backbone interact. energy: 1.920 local terms energy: -232.448164 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -620.603403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.603403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.552662 (E_RNA) where: Base-Base interactions energy: -426.530 where: short stacking energy: -175.373 Base-Backbone interact. energy: 1.243 local terms energy: -203.265308 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -546.146949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.146949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.830531 (E_RNA) where: Base-Base interactions energy: -365.248 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.472 local terms energy: -181.110180 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -469.718887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.718887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.706320 (E_RNA) where: Base-Base interactions energy: -323.957 where: short stacking energy: -120.143 Base-Backbone interact. energy: 0.916 local terms energy: -162.665252 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 15.987 (S_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: 20 Temperature: 0.900000 Total energy: -843.143301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.143301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.790411 (E_RNA) where: Base-Base interactions energy: -603.079 where: short stacking energy: -233.664 Base-Backbone interact. energy: -2.459 local terms energy: -246.253135 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -800.412534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.412534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.382019 (E_RNA) where: Base-Base interactions energy: -549.798 where: short stacking energy: -236.450 Base-Backbone interact. energy: -0.223 local terms energy: -258.360904 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -69.979 Dist. restrs. and SS energy: 7.969 (S_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: 20 Temperature: 1.000000 Total energy: -812.638248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.638248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.283896 (E_RNA) where: Base-Base interactions energy: -544.939 where: short stacking energy: -249.097 Base-Backbone interact. energy: -1.318 local terms energy: -267.027015 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -75.519 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -720.553356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.553356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.850238 (E_RNA) where: Base-Base interactions energy: -490.246 where: short stacking energy: -216.823 Base-Backbone interact. energy: -1.863 local terms energy: -236.741772 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -62.829 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -714.588092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.588092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.120331 (E_RNA) where: Base-Base interactions energy: -479.397 where: short stacking energy: -216.379 Base-Backbone interact. energy: 0.493 local terms energy: -237.216117 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -64.381 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -644.401006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.401006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.499403 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -179.563 Base-Backbone interact. energy: -2.420 local terms energy: -206.468821 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -657.141083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.141083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.606044 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -188.294 Base-Backbone interact. energy: -0.857 local terms energy: -221.326643 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -605.915595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.915595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.187859 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.512 local terms energy: -210.806665 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -572.217356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.217356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.766585 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -165.279 Base-Backbone interact. energy: 1.225 local terms energy: -193.736479 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -481.304982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.304982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.786552 (E_RNA) where: Base-Base interactions energy: -308.230 where: short stacking energy: -128.383 Base-Backbone interact. energy: -0.501 local terms energy: -181.055490 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 8.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -845.475211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.475211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.264399 (E_RNA) where: Base-Base interactions energy: -607.689 where: short stacking energy: -231.212 Base-Backbone interact. energy: -0.929 local terms energy: -244.646464 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -821.446974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.446974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.017017 (E_RNA) where: Base-Base interactions energy: -559.301 where: short stacking energy: -247.780 Base-Backbone interact. energy: -0.108 local terms energy: -263.607467 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -77.750 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -775.192242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.192242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.096737 (E_RNA) where: Base-Base interactions energy: -528.575 where: short stacking energy: -222.247 Base-Backbone interact. energy: -0.986 local terms energy: -254.536023 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -74.728 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -790.380357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.380357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.805248 (E_RNA) where: Base-Base interactions energy: -540.008 where: short stacking energy: -238.996 Base-Backbone interact. energy: -0.148 local terms energy: -252.648740 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -72.594 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -712.077656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.077656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.313883 (E_RNA) where: Base-Base interactions energy: -475.490 where: short stacking energy: -223.048 Base-Backbone interact. energy: -1.254 local terms energy: -243.570420 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -61.691 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -658.116574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.116574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.163090 (E_RNA) where: Base-Base interactions energy: -413.788 where: short stacking energy: -182.343 Base-Backbone interact. energy: -0.861 local terms energy: -244.513835 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -56.892 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -693.206513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.206513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.925018 (E_RNA) where: Base-Base interactions energy: -483.720 where: short stacking energy: -214.732 Base-Backbone interact. energy: -1.435 local terms energy: -215.769875 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -66.501 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -603.727442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.727442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.645999 (E_RNA) where: Base-Base interactions energy: -415.048 where: short stacking energy: -173.931 Base-Backbone interact. energy: -1.336 local terms energy: -193.261570 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -609.299706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.299706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.151571 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -181.242 Base-Backbone interact. energy: 0.339 local terms energy: -187.913747 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -494.767083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.767083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.167543 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -151.039 Base-Backbone interact. energy: 5.983 local terms energy: -154.560447 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 8.400 (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: 22 Temperature: 0.900000 Total energy: -854.257614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.257614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.472706 (E_RNA) where: Base-Base interactions energy: -575.787 where: short stacking energy: -265.500 Base-Backbone interact. energy: -0.124 local terms energy: -279.561505 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -76.882 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -829.687951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.687951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.466327 (E_RNA) where: Base-Base interactions energy: -574.781 where: short stacking energy: -216.029 Base-Backbone interact. energy: -1.417 local terms energy: -263.268560 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 9.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -813.311168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.311168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.372554 (E_RNA) where: Base-Base interactions energy: -550.984 where: short stacking energy: -244.026 Base-Backbone interact. energy: -0.634 local terms energy: -263.754467 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -760.198599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.198599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.116728 (E_RNA) where: Base-Base interactions energy: -516.249 where: short stacking energy: -223.951 Base-Backbone interact. energy: -0.244 local terms energy: -252.623211 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -72.370 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -712.003986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.003986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.953434 (E_RNA) where: Base-Base interactions energy: -479.556 where: short stacking energy: -192.991 Base-Backbone interact. energy: -0.340 local terms energy: -239.056973 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -628.615426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.615426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.272337 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -177.619 Base-Backbone interact. energy: 2.741 local terms energy: -214.686299 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -674.299034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.299034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.305080 (E_RNA) where: Base-Base interactions energy: -458.091 where: short stacking energy: -198.771 Base-Backbone interact. energy: -0.728 local terms energy: -221.485847 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -61.417 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -617.129003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.129003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.326473 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -179.028 Base-Backbone interact. energy: -0.111 local terms energy: -210.509503 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 9.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -601.477590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.477590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.388549 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -184.656 Base-Backbone interact. energy: -1.881 local terms energy: -182.909399 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -538.631514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.631514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.535718 (E_RNA) where: Base-Base interactions energy: -354.294 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.543 local terms energy: -191.698118 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -850.331931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.331931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.888545 (E_RNA) where: Base-Base interactions energy: -570.333 where: short stacking energy: -254.959 Base-Backbone interact. energy: -0.588 local terms energy: -280.967398 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -79.260 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -827.720001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.720001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.721381 (E_RNA) where: Base-Base interactions energy: -568.508 where: short stacking energy: -255.828 Base-Backbone interact. energy: -0.096 local terms energy: -261.116595 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -73.991 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -823.543055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.543055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.738150 (E_RNA) where: Base-Base interactions energy: -578.652 where: short stacking energy: -224.993 Base-Backbone interact. energy: -0.942 local terms energy: -252.143604 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -67.724 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -770.296095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.296095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.071871 (E_RNA) where: Base-Base interactions energy: -512.088 where: short stacking energy: -228.646 Base-Backbone interact. energy: -0.162 local terms energy: -265.821865 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: 7.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -697.491498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.491498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.159635 (E_RNA) where: Base-Base interactions energy: -463.009 where: short stacking energy: -211.959 Base-Backbone interact. energy: -0.663 local terms energy: -241.487242 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -57.534 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -695.532881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.532881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.807842 (E_RNA) where: Base-Base interactions energy: -473.096 where: short stacking energy: -206.744 Base-Backbone interact. energy: -0.115 local terms energy: -230.596677 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -63.796 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -630.657001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.657001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.967975 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.930 local terms energy: -218.153236 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -585.882021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620332 (E_RNA) where: Base-Base interactions energy: -381.136 where: short stacking energy: -155.054 Base-Backbone interact. energy: -1.926 local terms energy: -203.557610 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -554.770117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.770117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.709843 (E_RNA) where: Base-Base interactions energy: -378.156 where: short stacking energy: -160.074 Base-Backbone interact. energy: 0.117 local terms energy: -181.670484 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -541.657049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.472043 (E_RNA) where: Base-Base interactions energy: -369.108 where: short stacking energy: -153.466 Base-Backbone interact. energy: 0.106 local terms energy: -173.469139 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -864.713939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.713939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.701377 (E_RNA) where: Base-Base interactions energy: -578.962 where: short stacking energy: -256.103 Base-Backbone interact. energy: -0.173 local terms energy: -286.565948 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -78.513 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -847.994476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.994476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.911616 (E_RNA) where: Base-Base interactions energy: -570.898 where: short stacking energy: -253.497 Base-Backbone interact. energy: -1.418 local terms energy: -277.596265 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -81.290 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -828.620722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.620722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.718388 (E_RNA) where: Base-Base interactions energy: -607.511 where: short stacking energy: -222.786 Base-Backbone interact. energy: 0.466 local terms energy: -229.673906 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -62.830 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -766.397759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.397759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.426360 (E_RNA) where: Base-Base interactions energy: -515.533 where: short stacking energy: -227.642 Base-Backbone interact. energy: 0.819 local terms energy: -260.711440 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -683.647104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.647104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.880591 (E_RNA) where: Base-Base interactions energy: -464.991 where: short stacking energy: -201.637 Base-Backbone interact. energy: 2.444 local terms energy: -227.332857 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -703.767855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.767855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.346060 (E_RNA) where: Base-Base interactions energy: -481.188 where: short stacking energy: -206.287 Base-Backbone interact. energy: -1.266 local terms energy: -226.891683 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -624.101051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.101051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.257770 (E_RNA) where: Base-Base interactions energy: -436.874 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.835 local terms energy: -187.549343 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -563.178713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.178713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.644422 (E_RNA) where: Base-Base interactions energy: -366.200 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.896 local terms energy: -197.547976 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -578.394402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.037301 (E_RNA) where: Base-Base interactions energy: -380.409 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.123 local terms energy: -199.506089 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -515.993125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.993125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229399 (E_RNA) where: Base-Base interactions energy: -347.712 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.743 local terms energy: -179.774782 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 12.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -867.929425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.929425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.650618 (E_RNA) where: Base-Base interactions energy: -599.712 where: short stacking energy: -255.322 Base-Backbone interact. energy: -0.114 local terms energy: -269.824910 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -75.068 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -824.292810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.292810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.965001 (E_RNA) where: Base-Base interactions energy: -593.668 where: short stacking energy: -217.225 Base-Backbone interact. energy: -1.001 local terms energy: -237.295776 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -63.767 Dist. restrs. and SS energy: 7.672 (S_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: 25 Temperature: 1.000000 Total energy: -812.252054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.252054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.457423 (E_RNA) where: Base-Base interactions energy: -554.972 where: short stacking energy: -239.524 Base-Backbone interact. energy: -0.916 local terms energy: -257.569451 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -76.524 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -788.443151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.443151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.267213 (E_RNA) where: Base-Base interactions energy: -551.928 where: short stacking energy: -240.980 Base-Backbone interact. energy: -0.380 local terms energy: -244.959644 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -682.426325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.426325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.748550 (E_RNA) where: Base-Base interactions energy: -467.168 where: short stacking energy: -199.350 Base-Backbone interact. energy: -0.700 local terms energy: -222.881077 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -57.288 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -711.456103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.456103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.605666 (E_RNA) where: Base-Base interactions energy: -478.944 where: short stacking energy: -215.571 Base-Backbone interact. energy: 0.243 local terms energy: -241.905485 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -590.134587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.134587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.619813 (E_RNA) where: Base-Base interactions energy: -382.503 where: short stacking energy: -164.761 Base-Backbone interact. energy: 0.042 local terms energy: -213.159246 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -610.501409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.501409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.636179 (E_RNA) where: Base-Base interactions energy: -403.241 where: short stacking energy: -176.838 Base-Backbone interact. energy: -0.950 local terms energy: -208.445674 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -551.855609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.694737 (E_RNA) where: Base-Base interactions energy: -368.836 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.480 local terms energy: -190.378637 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -505.586987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.586987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.682019 (E_RNA) where: Base-Base interactions energy: -328.485 where: short stacking energy: -143.650 Base-Backbone interact. energy: -0.844 local terms energy: -179.353417 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -864.561884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.561884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.812094 (E_RNA) where: Base-Base interactions energy: -593.078 where: short stacking energy: -250.079 Base-Backbone interact. energy: -1.345 local terms energy: -271.388303 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -76.637 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -851.162160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.162160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.255278 (E_RNA) where: Base-Base interactions energy: -620.122 where: short stacking energy: -226.945 Base-Backbone interact. energy: 0.477 local terms energy: -239.609856 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -74.772 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -806.616898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.616898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.458006 (E_RNA) where: Base-Base interactions energy: -543.894 where: short stacking energy: -233.982 Base-Backbone interact. energy: -0.788 local terms energy: -262.776289 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -72.860 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -778.704915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.704915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.258361 (E_RNA) where: Base-Base interactions energy: -532.326 where: short stacking energy: -231.079 Base-Backbone interact. energy: -0.596 local terms energy: -254.335726 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -73.049 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -686.788101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.788101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.959519 (E_RNA) where: Base-Base interactions energy: -462.911 where: short stacking energy: -209.606 Base-Backbone interact. energy: -2.067 local terms energy: -228.981579 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -59.042 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -669.388547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.388547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.206967 (E_RNA) where: Base-Base interactions energy: -471.590 where: short stacking energy: -192.316 Base-Backbone interact. energy: -3.469 local terms energy: -202.148503 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -647.625661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.625661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.377960 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -194.493 Base-Backbone interact. energy: -1.100 local terms energy: -210.297985 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -590.553776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.553776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.455725 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -169.560 Base-Backbone interact. energy: -2.366 local terms energy: -202.334042 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -524.127034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.127034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.792180 (E_RNA) where: Base-Base interactions energy: -354.470 where: short stacking energy: -143.109 Base-Backbone interact. energy: -1.385 local terms energy: -173.937096 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -537.067552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.067552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.685150 (E_RNA) where: Base-Base interactions energy: -363.020 where: short stacking energy: -149.020 Base-Backbone interact. energy: 0.684 local terms energy: -176.349477 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -868.345046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.345046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.768488 (E_RNA) where: Base-Base interactions energy: -597.374 where: short stacking energy: -242.520 Base-Backbone interact. energy: -1.313 local terms energy: -271.080648 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -77.837 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -866.037783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.037783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.451178 (E_RNA) where: Base-Base interactions energy: -613.550 where: short stacking energy: -223.520 Base-Backbone interact. energy: -1.059 local terms energy: -259.842090 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -814.587177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.587177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.689417 (E_RNA) where: Base-Base interactions energy: -561.494 where: short stacking energy: -245.650 Base-Backbone interact. energy: -0.888 local terms energy: -253.307535 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -799.777691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.777691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.989881 (E_RNA) where: Base-Base interactions energy: -543.117 where: short stacking energy: -240.227 Base-Backbone interact. energy: -0.503 local terms energy: -263.368967 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -79.018 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -734.570612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.570612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.286683 (E_RNA) where: Base-Base interactions energy: -513.395 where: short stacking energy: -211.177 Base-Backbone interact. energy: -0.789 local terms energy: -227.102752 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -688.781406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.781406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.864850 (E_RNA) where: Base-Base interactions energy: -484.544 where: short stacking energy: -203.184 Base-Backbone interact. energy: 0.847 local terms energy: -213.168591 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -643.488431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.488431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.613614 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -195.233 Base-Backbone interact. energy: -1.255 local terms energy: -213.293655 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -577.138153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.138153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.294782 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.817 local terms energy: -195.031238 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -564.321414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.057924 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.275 local terms energy: -172.787691 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -567.042528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.042528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008489 (E_RNA) where: Base-Base interactions energy: -384.874 where: short stacking energy: -161.382 Base-Backbone interact. energy: 1.030 local terms energy: -184.164958 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -912.545414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.545414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.895291 (E_RNA) where: Base-Base interactions energy: -642.539 where: short stacking energy: -250.792 Base-Backbone interact. energy: -0.278 local terms energy: -277.078375 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -82.187 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -860.857413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.857413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.113636 (E_RNA) where: Base-Base interactions energy: -611.696 where: short stacking energy: -248.627 Base-Backbone interact. energy: -0.593 local terms energy: -249.825477 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -78.537 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -827.808717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.808717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.370074 (E_RNA) where: Base-Base interactions energy: -567.799 where: short stacking energy: -243.539 Base-Backbone interact. energy: -0.213 local terms energy: -268.357510 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -76.061 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -800.083666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.083666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.973293 (E_RNA) where: Base-Base interactions energy: -552.324 where: short stacking energy: -250.445 Base-Backbone interact. energy: -0.770 local terms energy: -247.879663 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -74.790 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -694.311872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.311872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.322070 (E_RNA) where: Base-Base interactions energy: -477.089 where: short stacking energy: -202.211 Base-Backbone interact. energy: -0.866 local terms energy: -223.366996 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -703.971060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.971060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.836515 (E_RNA) where: Base-Base interactions energy: -481.502 where: short stacking energy: -202.663 Base-Backbone interact. energy: -0.880 local terms energy: -228.454833 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -69.315 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -622.287620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.287620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.129713 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -172.608 Base-Backbone interact. energy: -2.416 local terms energy: -214.132718 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -559.772617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.078105 (E_RNA) where: Base-Base interactions energy: -382.578 where: short stacking energy: -159.507 Base-Backbone interact. energy: 0.059 local terms energy: -184.558882 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -583.757421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418330 (E_RNA) where: Base-Base interactions energy: -381.646 where: short stacking energy: -163.618 Base-Backbone interact. energy: 4.105 local terms energy: -206.876682 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -537.370607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.370607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.966953 (E_RNA) where: Base-Base interactions energy: -351.054 where: short stacking energy: -138.104 Base-Backbone interact. energy: -1.876 local terms energy: -185.037889 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -915.017170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.017170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.695054 (E_RNA) where: Base-Base interactions energy: -651.513 where: short stacking energy: -254.993 Base-Backbone interact. energy: -0.693 local terms energy: -269.489336 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -78.770 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -830.457505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.457505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.762549 (E_RNA) where: Base-Base interactions energy: -565.759 where: short stacking energy: -234.421 Base-Backbone interact. energy: -0.150 local terms energy: -265.853686 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -79.537 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -810.623400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.623400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.195175 (E_RNA) where: Base-Base interactions energy: -551.930 where: short stacking energy: -250.645 Base-Backbone interact. energy: -0.373 local terms energy: -265.891872 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -77.466 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -796.832164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.832164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.374949 (E_RNA) where: Base-Base interactions energy: -533.058 where: short stacking energy: -236.451 Base-Backbone interact. energy: -0.552 local terms energy: -264.764517 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -700.693705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.693705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.816831 (E_RNA) where: Base-Base interactions energy: -474.548 where: short stacking energy: -211.115 Base-Backbone interact. energy: -1.991 local terms energy: -232.278244 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -679.898412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.898412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.006407 (E_RNA) where: Base-Base interactions energy: -460.888 where: short stacking energy: -210.405 Base-Backbone interact. energy: -0.736 local terms energy: -219.382355 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -64.155 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -723.863595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.863595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.926873 (E_RNA) where: Base-Base interactions energy: -489.553 where: short stacking energy: -210.962 Base-Backbone interact. energy: -0.771 local terms energy: -241.602924 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -75.395 Dist. restrs. and SS energy: 8.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -608.285877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.285877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.723012 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -179.701 Base-Backbone interact. energy: -2.185 local terms energy: -191.840826 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -559.481899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.481899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714739 (E_RNA) where: Base-Base interactions energy: -373.353 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.890 local terms energy: -187.472248 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -513.607628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.607628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.967002 (E_RNA) where: Base-Base interactions energy: -351.803 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.829 local terms energy: -165.334932 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -909.330615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.330615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.065933 (E_RNA) where: Base-Base interactions energy: -641.356 where: short stacking energy: -260.764 Base-Backbone interact. energy: -1.331 local terms energy: -274.379369 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -81.129 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -843.576779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.576779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.727493 (E_RNA) where: Base-Base interactions energy: -578.070 where: short stacking energy: -247.447 Base-Backbone interact. energy: -0.773 local terms energy: -265.884333 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -79.866 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -813.793278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.793278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.951021 (E_RNA) where: Base-Base interactions energy: -559.006 where: short stacking energy: -255.575 Base-Backbone interact. energy: -1.289 local terms energy: -260.656733 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -78.932 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -795.107495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.107495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.304730 (E_RNA) where: Base-Base interactions energy: -551.972 where: short stacking energy: -230.917 Base-Backbone interact. energy: -1.129 local terms energy: -248.204190 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -73.371 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -741.178533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.178533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.455251 (E_RNA) where: Base-Base interactions energy: -505.016 where: short stacking energy: -207.301 Base-Backbone interact. energy: 2.079 local terms energy: -243.519188 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -64.545 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -690.333885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.333885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.614381 (E_RNA) where: Base-Base interactions energy: -461.335 where: short stacking energy: -196.333 Base-Backbone interact. energy: 2.378 local terms energy: -232.657192 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -699.015619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.015619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.165258 (E_RNA) where: Base-Base interactions energy: -492.410 where: short stacking energy: -199.245 Base-Backbone interact. energy: 0.417 local terms energy: -216.172314 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 9.150 (S_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: 30 Temperature: 1.250000 Total energy: -598.801921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.801921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.490718 (E_RNA) where: Base-Base interactions energy: -385.140 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.976 local terms energy: -213.374693 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -482.910151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.910151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.489984 (E_RNA) where: Base-Base interactions energy: -312.728 where: short stacking energy: -112.861 Base-Backbone interact. energy: 0.515 local terms energy: -178.277016 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -542.658742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.658742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.612488 (E_RNA) where: Base-Base interactions energy: -350.969 where: short stacking energy: -154.283 Base-Backbone interact. energy: -1.225 local terms energy: -191.418472 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -918.990936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.990936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.003229 (E_RNA) where: Base-Base interactions energy: -650.859 where: short stacking energy: -257.110 Base-Backbone interact. energy: -0.329 local terms energy: -274.814888 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -81.652 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -824.776153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.776153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.232157 (E_RNA) where: Base-Base interactions energy: -573.430 where: short stacking energy: -260.489 Base-Backbone interact. energy: -0.389 local terms energy: -257.412344 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -76.459 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -816.855840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.855840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.001549 (E_RNA) where: Base-Base interactions energy: -563.289 where: short stacking energy: -244.398 Base-Backbone interact. energy: -0.234 local terms energy: -254.477962 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -78.933 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -803.659650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.659650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.922053 (E_RNA) where: Base-Base interactions energy: -556.745 where: short stacking energy: -229.585 Base-Backbone interact. energy: -1.121 local terms energy: -252.055875 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -736.157711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.157711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.050778 (E_RNA) where: Base-Base interactions energy: -489.297 where: short stacking energy: -191.431 Base-Backbone interact. energy: -1.873 local terms energy: -247.880696 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -704.591143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.591143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.079620 (E_RNA) where: Base-Base interactions energy: -477.672 where: short stacking energy: -207.967 Base-Backbone interact. energy: 0.658 local terms energy: -232.065274 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -66.297 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -667.803375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.803375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.429638 (E_RNA) where: Base-Base interactions energy: -438.812 where: short stacking energy: -194.365 Base-Backbone interact. energy: -1.295 local terms energy: -229.321984 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -58.602 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -595.536488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.536488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.703067 (E_RNA) where: Base-Base interactions energy: -377.433 where: short stacking energy: -173.660 Base-Backbone interact. energy: 0.250 local terms energy: -219.519486 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -502.333288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.333288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.320736 (E_RNA) where: Base-Base interactions energy: -319.811 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.837 local terms energy: -189.672397 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -549.659440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.659440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.263964 (E_RNA) where: Base-Base interactions energy: -346.201 where: short stacking energy: -150.546 Base-Backbone interact. energy: -2.085 local terms energy: -202.978236 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -918.992384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.992384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.444107 (E_RNA) where: Base-Base interactions energy: -646.063 where: short stacking energy: -270.301 Base-Backbone interact. energy: -2.745 local terms energy: -277.636003 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -84.183 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -820.353407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.353407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.976866 (E_RNA) where: Base-Base interactions energy: -571.348 where: short stacking energy: -253.144 Base-Backbone interact. energy: -0.241 local terms energy: -255.387484 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -80.143 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -843.090655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.090655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.008286 (E_RNA) where: Base-Base interactions energy: -569.357 where: short stacking energy: -250.807 Base-Backbone interact. energy: -0.083 local terms energy: -274.568726 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -76.916 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -817.252575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.252575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.349553 (E_RNA) where: Base-Base interactions energy: -579.435 where: short stacking energy: -228.660 Base-Backbone interact. energy: 0.055 local terms energy: -245.969661 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -71.207 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -758.114602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.114602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.369793 (E_RNA) where: Base-Base interactions energy: -515.528 where: short stacking energy: -212.913 Base-Backbone interact. energy: -0.481 local terms energy: -250.360367 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -68.229 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -694.135541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.135541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.863843 (E_RNA) where: Base-Base interactions energy: -482.504 where: short stacking energy: -207.514 Base-Backbone interact. energy: -0.576 local terms energy: -216.784199 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -656.101380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.101380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.383488 (E_RNA) where: Base-Base interactions energy: -454.208 where: short stacking energy: -178.141 Base-Backbone interact. energy: -0.216 local terms energy: -203.959348 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -615.900667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.900667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.761166 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -172.517 Base-Backbone interact. energy: 0.035 local terms energy: -201.404151 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -557.707240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.707240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147924 (E_RNA) where: Base-Base interactions energy: -360.921 where: short stacking energy: -164.148 Base-Backbone interact. energy: 3.451 local terms energy: -203.678160 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -522.451847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.451847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.700174 (E_RNA) where: Base-Base interactions energy: -336.366 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.393 local terms energy: -186.940916 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -899.326488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.326488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.674895 (E_RNA) where: Base-Base interactions energy: -621.894 where: short stacking energy: -255.783 Base-Backbone interact. energy: -0.902 local terms energy: -283.879155 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -61.173 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -84.418 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -863.543622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.543622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.367706 (E_RNA) where: Base-Base interactions energy: -615.983 where: short stacking energy: -258.056 Base-Backbone interact. energy: -0.223 local terms energy: -248.162089 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -800.858636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.858636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.917067 (E_RNA) where: Base-Base interactions energy: -548.579 where: short stacking energy: -252.301 Base-Backbone interact. energy: -0.991 local terms energy: -259.347837 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -76.136 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -787.409242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.409242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.873864 (E_RNA) where: Base-Base interactions energy: -540.554 where: short stacking energy: -235.915 Base-Backbone interact. energy: 1.154 local terms energy: -256.473926 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -76.921 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -791.606866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.606866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.342460 (E_RNA) where: Base-Base interactions energy: -541.065 where: short stacking energy: -232.360 Base-Backbone interact. energy: -1.686 local terms energy: -256.591320 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -729.428301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.428301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.258004 (E_RNA) where: Base-Base interactions energy: -501.825 where: short stacking energy: -220.089 Base-Backbone interact. energy: -1.813 local terms energy: -229.620024 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -642.796399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.796399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.452332 (E_RNA) where: Base-Base interactions energy: -441.065 where: short stacking energy: -173.735 Base-Backbone interact. energy: 1.793 local terms energy: -206.180837 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -626.026398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.026398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.243298 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -181.494 Base-Backbone interact. energy: 0.076 local terms energy: -196.738481 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -558.357078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.357078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.880136 (E_RNA) where: Base-Base interactions energy: -371.358 where: short stacking energy: -159.098 Base-Backbone interact. energy: 0.151 local terms energy: -189.672794 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -564.241663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.241663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.437157 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -165.403 Base-Backbone interact. energy: 1.841 local terms energy: -196.935863 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -907.010755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.010755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.382069 (E_RNA) where: Base-Base interactions energy: -631.520 where: short stacking energy: -269.861 Base-Backbone interact. energy: -0.856 local terms energy: -282.005625 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -88.820 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -869.697802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.697802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.706154 (E_RNA) where: Base-Base interactions energy: -612.025 where: short stacking energy: -262.061 Base-Backbone interact. energy: 0.020 local terms energy: -258.701563 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -80.388 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -814.176760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.176760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.094157 (E_RNA) where: Base-Base interactions energy: -576.642 where: short stacking energy: -231.553 Base-Backbone interact. energy: -0.563 local terms energy: -242.888685 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -74.462 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -792.434214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.434214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.438354 (E_RNA) where: Base-Base interactions energy: -530.089 where: short stacking energy: -233.453 Base-Backbone interact. energy: -0.684 local terms energy: -265.665185 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -74.249 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -790.507132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.507132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.761854 (E_RNA) where: Base-Base interactions energy: -549.182 where: short stacking energy: -228.967 Base-Backbone interact. energy: -3.866 local terms energy: -244.714027 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -68.275 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -695.141825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.141825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.300331 (E_RNA) where: Base-Base interactions energy: -470.111 where: short stacking energy: -211.474 Base-Backbone interact. energy: -0.706 local terms energy: -231.483739 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: 7.159 (S_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: 34 Temperature: 1.200000 Total energy: -649.544050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.544050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.530037 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -199.356 Base-Backbone interact. energy: -3.608 local terms energy: -227.712258 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -616.778044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.778044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.228686 (E_RNA) where: Base-Base interactions energy: -419.558 where: short stacking energy: -193.314 Base-Backbone interact. energy: -1.038 local terms energy: -203.632821 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -573.157541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.157541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.601343 (E_RNA) where: Base-Base interactions energy: -392.766 where: short stacking energy: -163.755 Base-Backbone interact. energy: 2.711 local terms energy: -185.546699 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -502.797741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.797741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.226769 (E_RNA) where: Base-Base interactions energy: -336.231 where: short stacking energy: -140.866 Base-Backbone interact. energy: 6.353 local terms energy: -175.348146 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -903.365139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.365139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.114021 (E_RNA) where: Base-Base interactions energy: -634.291 where: short stacking energy: -270.040 Base-Backbone interact. energy: -0.504 local terms energy: -276.318889 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -90.129 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -860.449683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.449683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.590574 (E_RNA) where: Base-Base interactions energy: -605.355 where: short stacking energy: -267.125 Base-Backbone interact. energy: -0.047 local terms energy: -256.188765 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -77.867 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -794.775530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.775530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.325168 (E_RNA) where: Base-Base interactions energy: -569.633 where: short stacking energy: -236.169 Base-Backbone interact. energy: -0.011 local terms energy: -232.680783 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -70.923 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -812.216383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.216383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.052897 (E_RNA) where: Base-Base interactions energy: -577.311 where: short stacking energy: -218.999 Base-Backbone interact. energy: 1.261 local terms energy: -244.002883 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -786.387062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.387062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.139025 (E_RNA) where: Base-Base interactions energy: -526.753 where: short stacking energy: -239.661 Base-Backbone interact. energy: -0.587 local terms energy: -264.799498 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -79.915 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -702.080090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.080090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.498529 (E_RNA) where: Base-Base interactions energy: -477.112 where: short stacking energy: -198.085 Base-Backbone interact. energy: 1.215 local terms energy: -234.601418 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -677.532986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.532986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.861126 (E_RNA) where: Base-Base interactions energy: -466.414 where: short stacking energy: -193.253 Base-Backbone interact. energy: -1.394 local terms energy: -212.053302 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -589.488605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.488605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587851 (E_RNA) where: Base-Base interactions energy: -389.330 where: short stacking energy: -177.295 Base-Backbone interact. energy: -1.515 local terms energy: -199.743766 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -578.289358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.289358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.925963 (E_RNA) where: Base-Base interactions energy: -389.014 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.517 local terms energy: -196.394636 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -528.639808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.639808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.191470 (E_RNA) where: Base-Base interactions energy: -339.064 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.974 local terms energy: -208.153249 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 19.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -906.232897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.232897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.557945 (E_RNA) where: Base-Base interactions energy: -647.230 where: short stacking energy: -252.276 Base-Backbone interact. energy: -0.092 local terms energy: -266.235959 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -77.971 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -869.097282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.097282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.029977 (E_RNA) where: Base-Base interactions energy: -612.570 where: short stacking energy: -263.134 Base-Backbone interact. energy: -0.966 local terms energy: -256.494180 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -873.970740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.970740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.652081 (E_RNA) where: Base-Base interactions energy: -637.453 where: short stacking energy: -242.690 Base-Backbone interact. energy: -0.481 local terms energy: -243.717747 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -75.010 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -798.010587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.010587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.246227 (E_RNA) where: Base-Base interactions energy: -549.123 where: short stacking energy: -244.753 Base-Backbone interact. energy: -0.624 local terms energy: -256.498950 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -67.434 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -779.164063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.164063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.246902 (E_RNA) where: Base-Base interactions energy: -532.872 where: short stacking energy: -222.369 Base-Backbone interact. energy: -1.166 local terms energy: -253.208991 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -81.283 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -698.352449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.352449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.870912 (E_RNA) where: Base-Base interactions energy: -476.419 where: short stacking energy: -196.296 Base-Backbone interact. energy: -1.557 local terms energy: -228.894048 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -608.795654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.795654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.718531 (E_RNA) where: Base-Base interactions energy: -411.607 where: short stacking energy: -177.446 Base-Backbone interact. energy: -1.929 local terms energy: -207.182530 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 11.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -666.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.876787 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -187.636 Base-Backbone interact. energy: 2.285 local terms energy: -225.758217 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -615.505825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.505825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.530706 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -173.078 Base-Backbone interact. energy: 0.812 local terms energy: -197.613353 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -535.734553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.734553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.992390 (E_RNA) where: Base-Base interactions energy: -351.743 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.433 local terms energy: -194.816435 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 11.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -894.109419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.109419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.765843 (E_RNA) where: Base-Base interactions energy: -621.123 where: short stacking energy: -253.948 Base-Backbone interact. energy: -0.437 local terms energy: -280.205995 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -59.152 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -77.688 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -867.674776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.674776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.063972 (E_RNA) where: Base-Base interactions energy: -603.016 where: short stacking energy: -263.012 Base-Backbone interact. energy: -0.502 local terms energy: -266.546100 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -79.462 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -851.516102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.516102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.462481 (E_RNA) where: Base-Base interactions energy: -599.186 where: short stacking energy: -252.206 Base-Backbone interact. energy: -1.582 local terms energy: -257.694213 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -77.371 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -794.226723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.226723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.684420 (E_RNA) where: Base-Base interactions energy: -550.329 where: short stacking energy: -243.365 Base-Backbone interact. energy: -0.079 local terms energy: -251.276167 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -76.892 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -770.067296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.067296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.541538 (E_RNA) where: Base-Base interactions energy: -526.527 where: short stacking energy: -227.371 Base-Backbone interact. energy: -0.647 local terms energy: -252.367109 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: 9.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -691.299363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.299363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.516860 (E_RNA) where: Base-Base interactions energy: -477.694 where: short stacking energy: -195.877 Base-Backbone interact. energy: -2.688 local terms energy: -220.134488 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -53.631 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -636.850402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.850402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.803547 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -188.590 Base-Backbone interact. energy: -0.856 local terms energy: -220.531607 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -60.431 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -675.170906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.170906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.368273 (E_RNA) where: Base-Base interactions energy: -453.645 where: short stacking energy: -203.242 Base-Backbone interact. energy: -1.253 local terms energy: -221.470194 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -615.332803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.332803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.426584 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -183.555 Base-Backbone interact. energy: -0.323 local terms energy: -179.777151 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -539.099418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.099418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.868472 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -157.362 Base-Backbone interact. energy: 2.163 local terms energy: -184.951479 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -879.084536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.084536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.401470 (E_RNA) where: Base-Base interactions energy: -617.512 where: short stacking energy: -257.282 Base-Backbone interact. energy: -1.488 local terms energy: -261.401668 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -76.251 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -875.587107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.587107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.590776 (E_RNA) where: Base-Base interactions energy: -616.133 where: short stacking energy: -257.622 Base-Backbone interact. energy: -0.881 local terms energy: -266.576012 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -80.230 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -854.990137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.990137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.888651 (E_RNA) where: Base-Base interactions energy: -601.425 where: short stacking energy: -249.212 Base-Backbone interact. energy: -0.533 local terms energy: -260.931067 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -72.372 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -790.774058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.774058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.496340 (E_RNA) where: Base-Base interactions energy: -543.458 where: short stacking energy: -234.660 Base-Backbone interact. energy: -0.276 local terms energy: -253.762328 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -78.162 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -769.920565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.920565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.912841 (E_RNA) where: Base-Base interactions energy: -524.572 where: short stacking energy: -221.151 Base-Backbone interact. energy: -1.071 local terms energy: -253.269918 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -72.435 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -698.951359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.951359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.961901 (E_RNA) where: Base-Base interactions energy: -481.572 where: short stacking energy: -198.783 Base-Backbone interact. energy: -0.056 local terms energy: -224.333877 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -56.737 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -640.143158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.143158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.852706 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -175.839 Base-Backbone interact. energy: 1.105 local terms energy: -210.840982 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -604.701957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.701957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.214294 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -175.607 Base-Backbone interact. energy: -1.438 local terms energy: -196.077009 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 9.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -584.561760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365704 (E_RNA) where: Base-Base interactions energy: -398.325 where: short stacking energy: -168.413 Base-Backbone interact. energy: -1.491 local terms energy: -189.549031 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -554.671106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.671106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900491 (E_RNA) where: Base-Base interactions energy: -365.994 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.684 local terms energy: -197.222128 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -902.142144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.142144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.053095 (E_RNA) where: Base-Base interactions energy: -628.018 where: short stacking energy: -272.562 Base-Backbone interact. energy: -2.052 local terms energy: -272.983027 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -80.026 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -871.412541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.412541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.111329 (E_RNA) where: Base-Base interactions energy: -614.891 where: short stacking energy: -261.914 Base-Backbone interact. energy: -0.597 local terms energy: -263.624039 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -81.423 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -868.057936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.057936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.356865 (E_RNA) where: Base-Base interactions energy: -607.138 where: short stacking energy: -248.833 Base-Backbone interact. energy: -0.428 local terms energy: -267.790822 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -87.691 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -773.840840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.840840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.033724 (E_RNA) where: Base-Base interactions energy: -524.181 where: short stacking energy: -237.442 Base-Backbone interact. energy: -0.247 local terms energy: -258.606161 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -70.578 Dist. restrs. and SS energy: 9.193 (S_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: -777.765780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.765780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.233444 (E_RNA) where: Base-Base interactions energy: -535.191 where: short stacking energy: -241.054 Base-Backbone interact. energy: -0.309 local terms energy: -249.733214 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -79.991 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -676.820245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.820245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.724990 (E_RNA) where: Base-Base interactions energy: -458.927 where: short stacking energy: -212.172 Base-Backbone interact. energy: 0.400 local terms energy: -223.197851 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -57.565 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -654.579371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.579371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.460549 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -190.787 Base-Backbone interact. energy: -1.804 local terms energy: -228.668972 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -594.281961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.281961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.841123 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.322 local terms energy: -186.498771 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -623.322547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.322547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.497563 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -180.610 Base-Backbone interact. energy: -0.659 local terms energy: -218.426882 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -497.575917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.575917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.885281 (E_RNA) where: Base-Base interactions energy: -325.067 where: short stacking energy: -125.571 Base-Backbone interact. energy: -0.905 local terms energy: -179.913488 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -906.471684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.471684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.337202 (E_RNA) where: Base-Base interactions energy: -619.302 where: short stacking energy: -264.945 Base-Backbone interact. energy: -0.047 local terms energy: -287.987997 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -62.362 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -81.845 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -886.219913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.219913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.158693 (E_RNA) where: Base-Base interactions energy: -625.501 where: short stacking energy: -258.947 Base-Backbone interact. energy: -0.529 local terms energy: -267.128939 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -85.909 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -875.110802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.110802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.648253 (E_RNA) where: Base-Base interactions energy: -620.372 where: short stacking energy: -255.855 Base-Backbone interact. energy: 0.174 local terms energy: -262.450121 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -86.070 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -784.808187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.808187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.403878 (E_RNA) where: Base-Base interactions energy: -524.002 where: short stacking energy: -234.102 Base-Backbone interact. energy: -0.631 local terms energy: -268.770422 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -794.173837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.173837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.124889 (E_RNA) where: Base-Base interactions energy: -540.774 where: short stacking energy: -232.912 Base-Backbone interact. energy: -0.206 local terms energy: -261.144756 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -688.284600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.284600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.814193 (E_RNA) where: Base-Base interactions energy: -466.712 where: short stacking energy: -207.434 Base-Backbone interact. energy: -1.900 local terms energy: -227.201786 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -594.478166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.476070 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -171.749 Base-Backbone interact. energy: 0.715 local terms energy: -201.481940 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -640.067367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.067367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.002130 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -187.228 Base-Backbone interact. energy: -1.232 local terms energy: -211.538137 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -55.994 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -642.848976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.848976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.569495 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -189.821 Base-Backbone interact. energy: 0.050 local terms energy: -217.844161 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -506.401156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.401156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.675103 (E_RNA) where: Base-Base interactions energy: -344.877 where: short stacking energy: -139.221 Base-Backbone interact. energy: -0.819 local terms energy: -164.979112 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -917.429521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.429521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.084750 (E_RNA) where: Base-Base interactions energy: -640.611 where: short stacking energy: -279.983 Base-Backbone interact. energy: -0.857 local terms energy: -277.617134 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -61.702 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -78.863 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -896.715800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.715800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.767880 (E_RNA) where: Base-Base interactions energy: -625.042 where: short stacking energy: -258.581 Base-Backbone interact. energy: -0.756 local terms energy: -276.970816 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -81.719 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -864.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.371692 (E_RNA) where: Base-Base interactions energy: -609.133 where: short stacking energy: -252.207 Base-Backbone interact. energy: -0.057 local terms energy: -262.181248 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -76.636 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -801.346922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.346922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.368552 (E_RNA) where: Base-Base interactions energy: -553.312 where: short stacking energy: -249.582 Base-Backbone interact. energy: -0.203 local terms energy: -254.853936 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -765.081623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.081623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.067333 (E_RNA) where: Base-Base interactions energy: -519.124 where: short stacking energy: -212.948 Base-Backbone interact. energy: -0.197 local terms energy: -251.745814 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -71.279 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -641.114165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.114165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.868869 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -185.212 Base-Backbone interact. energy: -1.133 local terms energy: -219.227808 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -663.482062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.482062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.701458 (E_RNA) where: Base-Base interactions energy: -444.235 where: short stacking energy: -192.430 Base-Backbone interact. energy: -0.156 local terms energy: -228.310116 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -639.054148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.054148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.894147 (E_RNA) where: Base-Base interactions energy: -432.289 where: short stacking energy: -180.788 Base-Backbone interact. energy: -0.483 local terms energy: -208.121936 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -56.521 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -595.282222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.282222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.504272 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -153.051 Base-Backbone interact. energy: -2.409 local terms energy: -201.933032 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -547.793299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.793299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371294 (E_RNA) where: Base-Base interactions energy: -377.966 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.755 local terms energy: -176.650308 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -888.236855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.236855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.908681 (E_RNA) where: Base-Base interactions energy: -620.717 where: short stacking energy: -270.009 Base-Backbone interact. energy: -1.369 local terms energy: -266.823370 where: bonds (distance) C4'-P energy: -55.932 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -81.613 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -896.067962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.067962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.679889 (E_RNA) where: Base-Base interactions energy: -627.361 where: short stacking energy: -270.953 Base-Backbone interact. energy: 0.480 local terms energy: -275.798145 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -81.170 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -876.881213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.881213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.379859 (E_RNA) where: Base-Base interactions energy: -608.974 where: short stacking energy: -258.672 Base-Backbone interact. energy: -0.351 local terms energy: -273.054919 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -75.829 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -785.047080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.047080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.899328 (E_RNA) where: Base-Base interactions energy: -550.894 where: short stacking energy: -237.494 Base-Backbone interact. energy: 0.304 local terms energy: -241.308905 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -73.487 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -770.388548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.388548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.179701 (E_RNA) where: Base-Base interactions energy: -535.700 where: short stacking energy: -239.949 Base-Backbone interact. energy: -1.010 local terms energy: -240.469751 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -73.278 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -679.378503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.378503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.785536 (E_RNA) where: Base-Base interactions energy: -472.361 where: short stacking energy: -206.015 Base-Backbone interact. energy: 0.409 local terms energy: -214.833060 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -660.374469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.374469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.427284 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -184.871 Base-Backbone interact. energy: -0.354 local terms energy: -239.873233 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -57.357 Dist. restrs. and SS energy: 7.053 (S_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: 42 Temperature: 1.250000 Total energy: -610.288170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.288170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.380344 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -175.921 Base-Backbone interact. energy: -0.790 local terms energy: -196.695382 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -610.477470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.477470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.838028 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -178.714 Base-Backbone interact. energy: -0.193 local terms energy: -190.122794 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -519.649698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.649698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.611047 (E_RNA) where: Base-Base interactions energy: -341.669 where: short stacking energy: -140.525 Base-Backbone interact. energy: -0.933 local terms energy: -180.009946 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -888.481558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.481558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.264540 (E_RNA) where: Base-Base interactions energy: -613.621 where: short stacking energy: -272.956 Base-Backbone interact. energy: -0.862 local terms energy: -274.781021 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -84.658 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -875.140109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.140109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.938089 (E_RNA) where: Base-Base interactions energy: -607.304 where: short stacking energy: -255.409 Base-Backbone interact. energy: 0.290 local terms energy: -273.924798 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -78.392 Dist. restrs. and SS energy: 5.798 (S_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: -877.607554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.607554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.106279 (E_RNA) where: Base-Base interactions energy: -623.021 where: short stacking energy: -258.314 Base-Backbone interact. energy: -0.833 local terms energy: -260.252486 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -79.732 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -794.947412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.947412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.054198 (E_RNA) where: Base-Base interactions energy: -555.602 where: short stacking energy: -232.940 Base-Backbone interact. energy: -1.136 local terms energy: -244.316219 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -71.489 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -745.772954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.772954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.846116 (E_RNA) where: Base-Base interactions energy: -513.359 where: short stacking energy: -219.530 Base-Backbone interact. energy: -1.122 local terms energy: -238.364510 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -69.110 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -682.045992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.045992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.012497 (E_RNA) where: Base-Base interactions energy: -459.716 where: short stacking energy: -207.995 Base-Backbone interact. energy: 1.298 local terms energy: -229.595087 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -665.337734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.337734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.553574 (E_RNA) where: Base-Base interactions energy: -447.987 where: short stacking energy: -196.542 Base-Backbone interact. energy: -0.535 local terms energy: -224.031888 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -696.139869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.139869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.740491 (E_RNA) where: Base-Base interactions energy: -503.140 where: short stacking energy: -198.139 Base-Backbone interact. energy: -0.306 local terms energy: -202.294574 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -628.758275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.758275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.444297 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -176.226 Base-Backbone interact. energy: 0.161 local terms energy: -201.132491 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -531.666010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.666010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.544980 (E_RNA) where: Base-Base interactions energy: -348.514 where: short stacking energy: -127.115 Base-Backbone interact. energy: -0.565 local terms energy: -188.465463 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -902.222442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.222442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.357465 (E_RNA) where: Base-Base interactions energy: -632.221 where: short stacking energy: -275.242 Base-Backbone interact. energy: 0.884 local terms energy: -279.020343 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -85.997 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -862.891609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.891609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.702816 (E_RNA) where: Base-Base interactions energy: -603.781 where: short stacking energy: -257.472 Base-Backbone interact. energy: -0.251 local terms energy: -260.670751 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -78.435 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -871.866652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.866652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.496832 (E_RNA) where: Base-Base interactions energy: -617.917 where: short stacking energy: -248.534 Base-Backbone interact. energy: -0.109 local terms energy: -260.471156 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -80.740 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -786.214644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.214644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.250440 (E_RNA) where: Base-Base interactions energy: -530.530 where: short stacking energy: -231.416 Base-Backbone interact. energy: -0.094 local terms energy: -263.626044 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -80.735 Dist. restrs. and SS energy: 8.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -790.562655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.562655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.718563 (E_RNA) where: Base-Base interactions energy: -547.605 where: short stacking energy: -220.708 Base-Backbone interact. energy: -1.351 local terms energy: -249.762568 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -72.093 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -691.345894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.345894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.339060 (E_RNA) where: Base-Base interactions energy: -471.754 where: short stacking energy: -204.922 Base-Backbone interact. energy: -1.157 local terms energy: -227.428267 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 8.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -708.267661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.267661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.143255 (E_RNA) where: Base-Base interactions energy: -489.451 where: short stacking energy: -200.137 Base-Backbone interact. energy: -0.879 local terms energy: -226.812514 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -633.882455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.882455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.092594 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -189.451 Base-Backbone interact. energy: -0.672 local terms energy: -210.521979 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -618.571410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.571410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.449122 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -171.138 Base-Backbone interact. energy: -1.134 local terms energy: -196.261058 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -526.226295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.226295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.146075 (E_RNA) where: Base-Base interactions energy: -352.879 where: short stacking energy: -163.193 Base-Backbone interact. energy: -1.492 local terms energy: -173.774655 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -902.793820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.793820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.086199 (E_RNA) where: Base-Base interactions energy: -612.551 where: short stacking energy: -273.446 Base-Backbone interact. energy: -0.063 local terms energy: -297.472301 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -45.569 tors. eta vs tors. theta energy: -88.161 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -884.878231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.878231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.418407 (E_RNA) where: Base-Base interactions energy: -625.774 where: short stacking energy: -254.812 Base-Backbone interact. energy: -0.505 local terms energy: -265.139850 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -73.571 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -853.228382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.228382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.302234 (E_RNA) where: Base-Base interactions energy: -581.539 where: short stacking energy: -266.101 Base-Backbone interact. energy: -1.175 local terms energy: -272.588564 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -84.710 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -789.466483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.466483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.940446 (E_RNA) where: Base-Base interactions energy: -535.765 where: short stacking energy: -238.960 Base-Backbone interact. energy: -0.184 local terms energy: -261.991384 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: 8.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -823.554615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.554615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.269498 (E_RNA) where: Base-Base interactions energy: -581.556 where: short stacking energy: -239.880 Base-Backbone interact. energy: -0.212 local terms energy: -250.502039 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -76.004 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -691.930582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.930582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.239408 (E_RNA) where: Base-Base interactions energy: -469.139 where: short stacking energy: -199.072 Base-Backbone interact. energy: 2.303 local terms energy: -232.403221 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -722.187252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.187252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.792364 (E_RNA) where: Base-Base interactions energy: -492.092 where: short stacking energy: -207.814 Base-Backbone interact. energy: -0.818 local terms energy: -236.883031 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -623.715852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.715852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.734477 (E_RNA) where: Base-Base interactions energy: -415.479 where: short stacking energy: -167.560 Base-Backbone interact. energy: 2.561 local terms energy: -218.816414 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -617.610761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.610761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.249656 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -182.184 Base-Backbone interact. energy: 0.842 local terms energy: -196.819076 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -518.663939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.663939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.333840 (E_RNA) where: Base-Base interactions energy: -338.269 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.587 local terms energy: -181.477351 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -889.387998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.387998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.106567 (E_RNA) where: Base-Base interactions energy: -613.539 where: short stacking energy: -246.520 Base-Backbone interact. energy: -1.950 local terms energy: -280.617014 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -83.089 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -867.496808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.496808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.401096 (E_RNA) where: Base-Base interactions energy: -611.704 where: short stacking energy: -258.642 Base-Backbone interact. energy: -0.518 local terms energy: -262.178737 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -76.603 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -860.732464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.732464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.342611 (E_RNA) where: Base-Base interactions energy: -609.818 where: short stacking energy: -256.106 Base-Backbone interact. energy: 0.001 local terms energy: -252.525551 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -77.400 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -795.019508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.019508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.511163 (E_RNA) where: Base-Base interactions energy: -547.987 where: short stacking energy: -222.191 Base-Backbone interact. energy: -0.339 local terms energy: -255.185077 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -824.206937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.206937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.581904 (E_RNA) where: Base-Base interactions energy: -580.855 where: short stacking energy: -233.723 Base-Backbone interact. energy: -0.497 local terms energy: -251.229817 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -73.132 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -720.041589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.041589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.835935 (E_RNA) where: Base-Base interactions energy: -499.260 where: short stacking energy: -214.332 Base-Backbone interact. energy: 0.453 local terms energy: -228.028272 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -59.551 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -726.601556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.601556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.822152 (E_RNA) where: Base-Base interactions energy: -482.062 where: short stacking energy: -211.366 Base-Backbone interact. energy: -0.028 local terms energy: -250.732320 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -67.775 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -599.333911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659071 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -181.141 Base-Backbone interact. energy: 2.961 local terms energy: -193.045021 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -618.361293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.361293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.205040 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -182.679 Base-Backbone interact. energy: -0.601 local terms energy: -197.656431 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -548.705805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.705805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.935253 (E_RNA) where: Base-Base interactions energy: -350.716 where: short stacking energy: -154.530 Base-Backbone interact. energy: -1.246 local terms energy: -198.973166 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -901.015292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.015292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.777444 (E_RNA) where: Base-Base interactions energy: -636.849 where: short stacking energy: -261.663 Base-Backbone interact. energy: -0.949 local terms energy: -268.979099 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -76.656 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -873.279678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.279678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.904271 (E_RNA) where: Base-Base interactions energy: -604.244 where: short stacking energy: -255.243 Base-Backbone interact. energy: -0.916 local terms energy: -269.744288 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -45.758 tors. eta vs tors. theta energy: -83.723 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -848.810078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.810078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.554079 (E_RNA) where: Base-Base interactions energy: -590.757 where: short stacking energy: -257.329 Base-Backbone interact. energy: -0.329 local terms energy: -264.468044 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -84.762 Dist. restrs. and SS energy: 6.744 (S_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: 47 Temperature: 1.050000 Total energy: -841.167488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.167488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.452183 (E_RNA) where: Base-Base interactions energy: -585.393 where: short stacking energy: -233.631 Base-Backbone interact. energy: -0.939 local terms energy: -262.120298 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -74.952 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -773.496981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.496981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.407004 (E_RNA) where: Base-Base interactions energy: -505.260 where: short stacking energy: -212.555 Base-Backbone interact. energy: -0.305 local terms energy: -276.841233 where: bonds (distance) C4'-P energy: -56.560 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -77.578 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -751.497428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.497428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.441339 (E_RNA) where: Base-Base interactions energy: -510.394 where: short stacking energy: -230.857 Base-Backbone interact. energy: -0.254 local terms energy: -245.793207 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -74.946 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -708.093800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.093800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.445610 (E_RNA) where: Base-Base interactions energy: -472.723 where: short stacking energy: -192.238 Base-Backbone interact. energy: 0.479 local terms energy: -242.201759 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -602.275317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.275317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.011816 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -180.820 Base-Backbone interact. energy: -0.368 local terms energy: -204.275034 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -606.449533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.449533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.730438 (E_RNA) where: Base-Base interactions energy: -405.248 where: short stacking energy: -170.472 Base-Backbone interact. energy: 0.100 local terms energy: -209.582841 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -554.140981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.149229 (E_RNA) where: Base-Base interactions energy: -369.451 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.057 local terms energy: -186.641110 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -892.536682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.536682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.093782 (E_RNA) where: Base-Base interactions energy: -602.474 where: short stacking energy: -262.612 Base-Backbone interact. energy: -0.444 local terms energy: -291.176445 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -87.850 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -897.674892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.674892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.872066 (E_RNA) where: Base-Base interactions energy: -641.540 where: short stacking energy: -246.215 Base-Backbone interact. energy: -1.585 local terms energy: -262.747125 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -78.045 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -855.045771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.045771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.053849 (E_RNA) where: Base-Base interactions energy: -590.576 where: short stacking energy: -256.696 Base-Backbone interact. energy: -0.649 local terms energy: -270.829208 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -83.056 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -849.081025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.081025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.441223 (E_RNA) where: Base-Base interactions energy: -583.009 where: short stacking energy: -264.631 Base-Backbone interact. energy: -0.187 local terms energy: -273.245142 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -85.649 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -777.753066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.753066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.204393 (E_RNA) where: Base-Base interactions energy: -531.051 where: short stacking energy: -236.258 Base-Backbone interact. energy: -0.448 local terms energy: -254.705703 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -78.256 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -745.290983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.290983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.575287 (E_RNA) where: Base-Base interactions energy: -514.864 where: short stacking energy: -223.760 Base-Backbone interact. energy: -0.125 local terms energy: -236.585595 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -79.805 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -687.142489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.142489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.927205 (E_RNA) where: Base-Base interactions energy: -457.680 where: short stacking energy: -210.423 Base-Backbone interact. energy: -0.182 local terms energy: -234.065443 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -66.280 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -697.459976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.459976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.679132 (E_RNA) where: Base-Base interactions energy: -469.791 where: short stacking energy: -198.991 Base-Backbone interact. energy: -0.719 local terms energy: -234.169076 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -61.667 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -548.530076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.530076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.344104 (E_RNA) where: Base-Base interactions energy: -363.071 where: short stacking energy: -138.373 Base-Backbone interact. energy: -2.261 local terms energy: -185.012717 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -556.820730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.820730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066258 (E_RNA) where: Base-Base interactions energy: -379.728 where: short stacking energy: -152.568 Base-Backbone interact. energy: -1.263 local terms energy: -190.075495 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 14.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -901.147866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.147866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.502592 (E_RNA) where: Base-Base interactions energy: -616.632 where: short stacking energy: -273.073 Base-Backbone interact. energy: -0.814 local terms energy: -285.056422 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -84.492 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -872.003282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.003282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.388137 (E_RNA) where: Base-Base interactions energy: -606.721 where: short stacking energy: -247.803 Base-Backbone interact. energy: -0.241 local terms energy: -272.426124 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -82.046 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -845.320273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.320273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.259656 (E_RNA) where: Base-Base interactions energy: -584.875 where: short stacking energy: -240.928 Base-Backbone interact. energy: -0.771 local terms energy: -267.613653 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -75.784 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -843.042216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.042216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.550675 (E_RNA) where: Base-Base interactions energy: -598.056 where: short stacking energy: -262.617 Base-Backbone interact. energy: -0.320 local terms energy: -252.174565 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -82.753 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -778.204135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.204135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.516841 (E_RNA) where: Base-Base interactions energy: -536.737 where: short stacking energy: -231.784 Base-Backbone interact. energy: -0.344 local terms energy: -248.436232 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -67.364 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -743.746772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.746772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.491346 (E_RNA) where: Base-Base interactions energy: -512.201 where: short stacking energy: -215.304 Base-Backbone interact. energy: -1.251 local terms energy: -237.039856 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -692.956741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.956741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.699009 (E_RNA) where: Base-Base interactions energy: -464.013 where: short stacking energy: -204.244 Base-Backbone interact. energy: -0.351 local terms energy: -229.335399 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -681.270469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.270469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.141334 (E_RNA) where: Base-Base interactions energy: -481.153 where: short stacking energy: -191.745 Base-Backbone interact. energy: 1.874 local terms energy: -210.862415 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -557.373908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.373908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.143451 (E_RNA) where: Base-Base interactions energy: -368.331 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.955 local terms energy: -191.857077 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -535.782482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.782482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.039178 (E_RNA) where: Base-Base interactions energy: -368.311 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.602 local terms energy: -168.126313 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -893.083932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.083932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.538913 (E_RNA) where: Base-Base interactions energy: -626.970 where: short stacking energy: -261.074 Base-Backbone interact. energy: -0.168 local terms energy: -273.400369 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -80.411 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -875.859548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.859548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.717536 (E_RNA) where: Base-Base interactions energy: -605.065 where: short stacking energy: -268.154 Base-Backbone interact. energy: -0.489 local terms energy: -272.163181 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -81.603 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -849.162433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.162433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.098208 (E_RNA) where: Base-Base interactions energy: -584.319 where: short stacking energy: -243.156 Base-Backbone interact. energy: -0.030 local terms energy: -272.748664 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -78.735 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -833.888997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.888997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.947851 (E_RNA) where: Base-Base interactions energy: -580.681 where: short stacking energy: -228.402 Base-Backbone interact. energy: 1.338 local terms energy: -262.604944 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -79.201 Dist. restrs. and SS energy: 8.059 (S_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: 50 Temperature: 1.100000 Total energy: -792.060528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.060528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.879976 (E_RNA) where: Base-Base interactions energy: -536.075 where: short stacking energy: -235.073 Base-Backbone interact. energy: 0.151 local terms energy: -263.955870 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -78.413 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -723.398228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.398228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.137903 (E_RNA) where: Base-Base interactions energy: -491.830 where: short stacking energy: -215.706 Base-Backbone interact. energy: -0.435 local terms energy: -235.873486 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -70.395 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -705.015429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.015429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.541298 (E_RNA) where: Base-Base interactions energy: -479.626 where: short stacking energy: -213.605 Base-Backbone interact. energy: -0.417 local terms energy: -226.498773 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -681.439461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.439461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.965403 (E_RNA) where: Base-Base interactions energy: -484.274 where: short stacking energy: -191.512 Base-Backbone interact. energy: 6.161 local terms energy: -210.852768 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -536.779480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.779480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.942314 (E_RNA) where: Base-Base interactions energy: -352.290 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.639 local terms energy: -190.012596 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -552.979018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.979018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194720 (E_RNA) where: Base-Base interactions energy: -375.021 where: short stacking energy: -155.977 Base-Backbone interact. energy: 0.471 local terms energy: -185.645026 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -885.804901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.804901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.886030 (E_RNA) where: Base-Base interactions energy: -621.689 where: short stacking energy: -257.241 Base-Backbone interact. energy: -0.337 local terms energy: -272.860227 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -77.730 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -881.170787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.170787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.002227 (E_RNA) where: Base-Base interactions energy: -607.628 where: short stacking energy: -253.205 Base-Backbone interact. energy: -0.810 local terms energy: -274.564052 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -80.072 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -849.414239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.414239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.264905 (E_RNA) where: Base-Base interactions energy: -584.374 where: short stacking energy: -243.666 Base-Backbone interact. energy: -0.544 local terms energy: -272.347066 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -80.499 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -838.533585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.533585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.615556 (E_RNA) where: Base-Base interactions energy: -583.470 where: short stacking energy: -243.480 Base-Backbone interact. energy: -0.419 local terms energy: -260.726166 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -77.039 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -774.747705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.747705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.625597 (E_RNA) where: Base-Base interactions energy: -527.172 where: short stacking energy: -240.600 Base-Backbone interact. energy: 0.364 local terms energy: -254.817414 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -80.222 Dist. restrs. and SS energy: 6.878 (S_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: 51 Temperature: 1.150000 Total energy: -724.599237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.599237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.934026 (E_RNA) where: Base-Base interactions energy: -499.201 where: short stacking energy: -201.339 Base-Backbone interact. energy: -0.036 local terms energy: -233.697013 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -711.605567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.605567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.019387 (E_RNA) where: Base-Base interactions energy: -466.048 where: short stacking energy: -192.972 Base-Backbone interact. energy: -2.859 local terms energy: -244.111815 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -637.171645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.171645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.969943 (E_RNA) where: Base-Base interactions energy: -447.777 where: short stacking energy: -188.645 Base-Backbone interact. energy: 3.732 local terms energy: -199.925151 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -523.242209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.242209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.342832 (E_RNA) where: Base-Base interactions energy: -325.593 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.590 local terms energy: -206.159749 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -561.267967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.267967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362796 (E_RNA) where: Base-Base interactions energy: -374.035 where: short stacking energy: -155.820 Base-Backbone interact. energy: 0.035 local terms energy: -194.362418 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -884.529657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.529657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.155644 (E_RNA) where: Base-Base interactions energy: -622.455 where: short stacking energy: -255.684 Base-Backbone interact. energy: -0.533 local terms energy: -269.167868 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -79.497 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -891.960679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.960679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.344530 (E_RNA) where: Base-Base interactions energy: -617.962 where: short stacking energy: -267.765 Base-Backbone interact. energy: -0.562 local terms energy: -274.820817 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -84.036 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -816.649088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.649088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.782526 (E_RNA) where: Base-Base interactions energy: -567.508 where: short stacking energy: -238.538 Base-Backbone interact. energy: -0.503 local terms energy: -256.771295 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -76.393 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -830.003568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.003568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.197965 (E_RNA) where: Base-Base interactions energy: -579.067 where: short stacking energy: -240.317 Base-Backbone interact. energy: -0.936 local terms energy: -257.195461 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: 7.194 (S_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: -788.528650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.528650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.614408 (E_RNA) where: Base-Base interactions energy: -539.415 where: short stacking energy: -236.864 Base-Backbone interact. energy: -0.373 local terms energy: -255.826008 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -74.956 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -740.152836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.152836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.216153 (E_RNA) where: Base-Base interactions energy: -510.011 where: short stacking energy: -217.805 Base-Backbone interact. energy: -0.950 local terms energy: -235.254973 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -74.280 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -640.063875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.063875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.478183 (E_RNA) where: Base-Base interactions energy: -426.607 where: short stacking energy: -192.528 Base-Backbone interact. energy: -0.720 local terms energy: -217.150849 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -690.774443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.774443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.751077 (E_RNA) where: Base-Base interactions energy: -465.472 where: short stacking energy: -198.093 Base-Backbone interact. energy: 1.097 local terms energy: -227.375806 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -62.252 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -607.189151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.610232 (E_RNA) where: Base-Base interactions energy: -414.270 where: short stacking energy: -165.620 Base-Backbone interact. energy: 2.824 local terms energy: -202.163989 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -515.000189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.000189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.740078 (E_RNA) where: Base-Base interactions energy: -337.977 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.379 local terms energy: -180.383772 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -886.692231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.692231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.581495 (E_RNA) where: Base-Base interactions energy: -624.823 where: short stacking energy: -246.861 Base-Backbone interact. energy: -0.145 local terms energy: -268.613802 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -73.963 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -882.171370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.171370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.866649 (E_RNA) where: Base-Base interactions energy: -606.009 where: short stacking energy: -258.490 Base-Backbone interact. energy: -0.333 local terms energy: -278.525336 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -80.712 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -842.553095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.553095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.628837 (E_RNA) where: Base-Base interactions energy: -586.695 where: short stacking energy: -259.294 Base-Backbone interact. energy: -1.167 local terms energy: -261.766587 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -83.413 Dist. restrs. and SS energy: 7.076 (S_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: 53 Temperature: 1.050000 Total energy: -838.714716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.714716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.405599 (E_RNA) where: Base-Base interactions energy: -599.232 where: short stacking energy: -267.762 Base-Backbone interact. energy: -0.397 local terms energy: -247.776868 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -81.330 Dist. restrs. and SS energy: 8.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -807.837220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.837220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.071706 (E_RNA) where: Base-Base interactions energy: -543.843 where: short stacking energy: -256.397 Base-Backbone interact. energy: 1.174 local terms energy: -271.402557 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -80.785 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -723.390633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.390633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.110667 (E_RNA) where: Base-Base interactions energy: -499.749 where: short stacking energy: -212.266 Base-Backbone interact. energy: -0.579 local terms energy: -232.782471 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: 9.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -657.173567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.173567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.092569 (E_RNA) where: Base-Base interactions energy: -455.506 where: short stacking energy: -188.425 Base-Backbone interact. energy: 0.882 local terms energy: -206.468771 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -685.156632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.156632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.329930 (E_RNA) where: Base-Base interactions energy: -475.548 where: short stacking energy: -215.785 Base-Backbone interact. energy: 0.097 local terms energy: -211.878943 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -602.534333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.534333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.412987 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.106 local terms energy: -199.432844 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -496.564033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.564033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.407897 (E_RNA) where: Base-Base interactions energy: -333.512 where: short stacking energy: -154.992 Base-Backbone interact. energy: -1.282 local terms energy: -167.613417 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -903.913727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.913727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.627917 (E_RNA) where: Base-Base interactions energy: -621.144 where: short stacking energy: -263.561 Base-Backbone interact. energy: -0.778 local terms energy: -283.706479 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -88.470 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -870.628823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.628823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.859936 (E_RNA) where: Base-Base interactions energy: -603.712 where: short stacking energy: -252.463 Base-Backbone interact. energy: 0.108 local terms energy: -275.255542 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -856.632035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.632035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.952249 (E_RNA) where: Base-Base interactions energy: -593.178 where: short stacking energy: -270.418 Base-Backbone interact. energy: -0.465 local terms energy: -271.309413 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -89.371 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -827.158929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.158929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.237423 (E_RNA) where: Base-Base interactions energy: -589.646 where: short stacking energy: -250.689 Base-Backbone interact. energy: 1.671 local terms energy: -246.262763 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -74.863 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -782.625848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.625848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.440572 (E_RNA) where: Base-Base interactions energy: -538.170 where: short stacking energy: -245.333 Base-Backbone interact. energy: -0.872 local terms energy: -251.398862 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -74.878 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -733.867977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.867977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.050721 (E_RNA) where: Base-Base interactions energy: -497.103 where: short stacking energy: -207.133 Base-Backbone interact. energy: -0.323 local terms energy: -242.624720 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -719.294937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.294937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.435219 (E_RNA) where: Base-Base interactions energy: -480.543 where: short stacking energy: -216.667 Base-Backbone interact. energy: -0.386 local terms energy: -240.506105 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -69.550 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -623.464359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.464359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.693881 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -179.143 Base-Backbone interact. energy: -0.329 local terms energy: -207.726011 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -612.670119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.670119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.159051 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -177.733 Base-Backbone interact. energy: -1.010 local terms energy: -203.331110 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -498.114834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.114834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.550592 (E_RNA) where: Base-Base interactions energy: -332.440 where: short stacking energy: -132.541 Base-Backbone interact. energy: -0.275 local terms energy: -173.835639 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -890.599381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.599381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.092403 (E_RNA) where: Base-Base interactions energy: -617.368 where: short stacking energy: -260.225 Base-Backbone interact. energy: -1.490 local terms energy: -273.234627 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -82.170 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -893.324135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.324135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.279970 (E_RNA) where: Base-Base interactions energy: -605.707 where: short stacking energy: -267.201 Base-Backbone interact. energy: -0.171 local terms energy: -294.401727 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -58.235 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -91.285 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -844.616928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.616928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.267207 (E_RNA) where: Base-Base interactions energy: -589.648 where: short stacking energy: -242.316 Base-Backbone interact. energy: 0.990 local terms energy: -262.609278 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -79.814 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -831.867403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.867403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.257738 (E_RNA) where: Base-Base interactions energy: -575.628 where: short stacking energy: -254.549 Base-Backbone interact. energy: -0.067 local terms energy: -264.562887 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -75.736 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -764.455549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.455549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.740866 (E_RNA) where: Base-Base interactions energy: -511.817 where: short stacking energy: -219.011 Base-Backbone interact. energy: -0.510 local terms energy: -259.413699 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -71.629 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -749.416632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.416632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.343638 (E_RNA) where: Base-Base interactions energy: -499.286 where: short stacking energy: -220.777 Base-Backbone interact. energy: -1.122 local terms energy: -250.936210 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -77.356 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -711.064379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.064379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.393598 (E_RNA) where: Base-Base interactions energy: -484.288 where: short stacking energy: -213.549 Base-Backbone interact. energy: -0.291 local terms energy: -232.814625 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -626.707591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.707591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.774783 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -174.900 Base-Backbone interact. energy: 0.535 local terms energy: -213.929288 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -630.938609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.938609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.892810 (E_RNA) where: Base-Base interactions energy: -424.040 where: short stacking energy: -185.818 Base-Backbone interact. energy: -0.526 local terms energy: -207.326631 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -507.650568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.650568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.587995 (E_RNA) where: Base-Base interactions energy: -331.438 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.498 local terms energy: -188.652645 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 12.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -885.909736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.909736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.422423 (E_RNA) where: Base-Base interactions energy: -619.638 where: short stacking energy: -263.986 Base-Backbone interact. energy: -1.285 local terms energy: -272.500125 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -85.801 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -896.592114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.592114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.436463 (E_RNA) where: Base-Base interactions energy: -619.762 where: short stacking energy: -253.103 Base-Backbone interact. energy: -0.540 local terms energy: -277.134104 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -81.599 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -847.893306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.893306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.275022 (E_RNA) where: Base-Base interactions energy: -597.187 where: short stacking energy: -240.941 Base-Backbone interact. energy: -0.082 local terms energy: -260.006247 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -78.543 Dist. restrs. and SS energy: 9.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -822.837938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.837938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.519279 (E_RNA) where: Base-Base interactions energy: -570.039 where: short stacking energy: -226.571 Base-Backbone interact. energy: 0.641 local terms energy: -262.121197 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -71.734 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -764.864333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.864333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.551995 (E_RNA) where: Base-Base interactions energy: -523.945 where: short stacking energy: -216.214 Base-Backbone interact. energy: 0.160 local terms energy: -247.767747 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -742.002028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.002028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.571614 (E_RNA) where: Base-Base interactions energy: -511.522 where: short stacking energy: -218.865 Base-Backbone interact. energy: -0.418 local terms energy: -231.631985 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -65.826 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -724.064085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.064085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.766382 (E_RNA) where: Base-Base interactions energy: -491.971 where: short stacking energy: -223.676 Base-Backbone interact. energy: -0.275 local terms energy: -238.520966 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -67.364 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -657.431155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.431155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.725519 (E_RNA) where: Base-Base interactions energy: -465.310 where: short stacking energy: -179.222 Base-Backbone interact. energy: -0.577 local terms energy: -199.838610 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -651.121376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.121376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.754611 (E_RNA) where: Base-Base interactions energy: -441.312 where: short stacking energy: -184.912 Base-Backbone interact. energy: -0.379 local terms energy: -211.063928 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -494.612323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.612323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.877969 (E_RNA) where: Base-Base interactions energy: -317.788 where: short stacking energy: -125.611 Base-Backbone interact. energy: 0.375 local terms energy: -181.464833 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -903.947767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.947767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.691407 (E_RNA) where: Base-Base interactions energy: -621.489 where: short stacking energy: -272.814 Base-Backbone interact. energy: -0.753 local terms energy: -289.449473 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -82.000 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -865.416774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.416774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.338771 (E_RNA) where: Base-Base interactions energy: -599.033 where: short stacking energy: -265.755 Base-Backbone interact. energy: -1.536 local terms energy: -271.769225 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -79.632 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -859.237631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.237631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.170271 (E_RNA) where: Base-Base interactions energy: -575.765 where: short stacking energy: -248.304 Base-Backbone interact. energy: -0.409 local terms energy: -284.996555 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -84.498 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -783.194528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.194528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.315500 (E_RNA) where: Base-Base interactions energy: -548.496 where: short stacking energy: -249.753 Base-Backbone interact. energy: 0.444 local terms energy: -243.263005 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -768.718527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.718527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.445088 (E_RNA) where: Base-Base interactions energy: -539.582 where: short stacking energy: -231.820 Base-Backbone interact. energy: -0.146 local terms energy: -236.716855 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -755.332869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.332869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.152567 (E_RNA) where: Base-Base interactions energy: -514.687 where: short stacking energy: -216.799 Base-Backbone interact. energy: -1.269 local terms energy: -241.196811 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -67.299 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -689.512122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.512122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.166128 (E_RNA) where: Base-Base interactions energy: -510.364 where: short stacking energy: -211.105 Base-Backbone interact. energy: -1.386 local terms energy: -187.416560 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -639.546386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.546386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.075595 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -179.643 Base-Backbone interact. energy: -1.197 local terms energy: -210.819582 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -636.618030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.618030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.820403 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -175.652 Base-Backbone interact. energy: -0.518 local terms energy: -207.692879 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -570.757499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.551987 (E_RNA) where: Base-Base interactions energy: -394.443 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.563 local terms energy: -185.546341 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 9.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -888.465543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.465543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.379166 (E_RNA) where: Base-Base interactions energy: -623.318 where: short stacking energy: -267.032 Base-Backbone interact. energy: -2.271 local terms energy: -270.789944 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -86.227 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -871.223324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.223324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.884769 (E_RNA) where: Base-Base interactions energy: -604.420 where: short stacking energy: -279.341 Base-Backbone interact. energy: -0.905 local terms energy: -272.559742 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -84.078 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -864.047109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.047109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.342941 (E_RNA) where: Base-Base interactions energy: -602.144 where: short stacking energy: -249.346 Base-Backbone interact. energy: 0.670 local terms energy: -263.868205 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -79.742 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -796.537095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.537095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.782332 (E_RNA) where: Base-Base interactions energy: -549.883 where: short stacking energy: -234.343 Base-Backbone interact. energy: 0.881 local terms energy: -254.780508 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -791.729663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.729663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.406886 (E_RNA) where: Base-Base interactions energy: -552.540 where: short stacking energy: -222.080 Base-Backbone interact. energy: 2.517 local terms energy: -251.384707 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -733.321668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.321668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.416516 (E_RNA) where: Base-Base interactions energy: -517.016 where: short stacking energy: -210.146 Base-Backbone interact. energy: 3.288 local terms energy: -221.688424 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -706.200168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.200168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.830484 (E_RNA) where: Base-Base interactions energy: -485.820 where: short stacking energy: -198.054 Base-Backbone interact. energy: -0.232 local terms energy: -227.778117 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -59.994 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -609.836498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.836498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.575871 (E_RNA) where: Base-Base interactions energy: -432.790 where: short stacking energy: -170.275 Base-Backbone interact. energy: -2.156 local terms energy: -183.629767 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -648.783650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.783650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.863190 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -176.312 Base-Backbone interact. energy: 0.864 local terms energy: -233.036690 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -61.527 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -529.366708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.366708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.924894 (E_RNA) where: Base-Base interactions energy: -362.931 where: short stacking energy: -156.664 Base-Backbone interact. energy: 0.381 local terms energy: -177.375112 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -890.051370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.051370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.720810 (E_RNA) where: Base-Base interactions energy: -616.965 where: short stacking energy: -268.881 Base-Backbone interact. energy: -0.072 local terms energy: -280.682939 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -883.754339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.754339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.555798 (E_RNA) where: Base-Base interactions energy: -611.849 where: short stacking energy: -264.335 Base-Backbone interact. energy: -1.815 local terms energy: -270.892320 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -85.838 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -864.843876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.843876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.710773 (E_RNA) where: Base-Base interactions energy: -607.450 where: short stacking energy: -261.546 Base-Backbone interact. energy: -0.014 local terms energy: -264.247209 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -85.652 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -801.436538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.436538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.039718 (E_RNA) where: Base-Base interactions energy: -542.302 where: short stacking energy: -238.596 Base-Backbone interact. energy: -0.413 local terms energy: -265.324395 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -74.183 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -798.241734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.241734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.428375 (E_RNA) where: Base-Base interactions energy: -559.499 where: short stacking energy: -237.404 Base-Backbone interact. energy: -0.744 local terms energy: -246.185507 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -789.766402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.766402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.115920 (E_RNA) where: Base-Base interactions energy: -533.907 where: short stacking energy: -239.370 Base-Backbone interact. energy: -0.138 local terms energy: -257.071442 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -78.735 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -724.141521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.141521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.485751 (E_RNA) where: Base-Base interactions energy: -507.143 where: short stacking energy: -218.351 Base-Backbone interact. energy: 1.221 local terms energy: -227.564356 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -686.430622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.430622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.674502 (E_RNA) where: Base-Base interactions energy: -445.160 where: short stacking energy: -191.463 Base-Backbone interact. energy: 0.713 local terms energy: -244.228012 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -55.697 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -626.910843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.910843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.709359 (E_RNA) where: Base-Base interactions energy: -444.187 where: short stacking energy: -196.237 Base-Backbone interact. energy: -0.777 local terms energy: -184.745762 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -55.453 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -524.343059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.343059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.193097 (E_RNA) where: Base-Base interactions energy: -368.588 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.767 local terms energy: -161.838294 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -885.624471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.624471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.443389 (E_RNA) where: Base-Base interactions energy: -611.132 where: short stacking energy: -262.095 Base-Backbone interact. energy: -0.186 local terms energy: -283.125930 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -82.329 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -875.835635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.835635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.391140 (E_RNA) where: Base-Base interactions energy: -592.944 where: short stacking energy: -258.348 Base-Backbone interact. energy: -0.099 local terms energy: -283.348309 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -81.210 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -864.962891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.962891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.729297 (E_RNA) where: Base-Base interactions energy: -605.382 where: short stacking energy: -266.394 Base-Backbone interact. energy: 0.469 local terms energy: -266.816424 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -86.639 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -805.001859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.001859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.710705 (E_RNA) where: Base-Base interactions energy: -559.121 where: short stacking energy: -241.457 Base-Backbone interact. energy: -0.088 local terms energy: -252.500977 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -79.158 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -771.132594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.132594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.098972 (E_RNA) where: Base-Base interactions energy: -519.410 where: short stacking energy: -220.669 Base-Backbone interact. energy: -0.127 local terms energy: -260.561516 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -73.589 Dist. restrs. and SS energy: 8.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -758.493407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.493407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.647056 (E_RNA) where: Base-Base interactions energy: -520.133 where: short stacking energy: -223.784 Base-Backbone interact. energy: 0.788 local terms energy: -240.301577 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -71.464 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -723.869584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.869584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.214793 (E_RNA) where: Base-Base interactions energy: -497.607 where: short stacking energy: -220.039 Base-Backbone interact. energy: 0.229 local terms energy: -234.837343 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -70.070 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -646.690368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.690368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.665647 (E_RNA) where: Base-Base interactions energy: -431.166 where: short stacking energy: -180.520 Base-Backbone interact. energy: 1.477 local terms energy: -218.976507 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -620.204028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.204028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.540839 (E_RNA) where: Base-Base interactions energy: -415.049 where: short stacking energy: -167.477 Base-Backbone interact. energy: 3.745 local terms energy: -209.237480 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -560.698572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.698572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.135418 (E_RNA) where: Base-Base interactions energy: -366.007 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.765 local terms energy: -195.362888 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -893.486759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.486759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.144536 (E_RNA) where: Base-Base interactions energy: -609.250 where: short stacking energy: -283.815 Base-Backbone interact. energy: -0.161 local terms energy: -291.732868 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -90.087 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -887.543327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.543327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.089449 (E_RNA) where: Base-Base interactions energy: -611.538 where: short stacking energy: -243.076 Base-Backbone interact. energy: -0.453 local terms energy: -278.098348 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -80.891 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -866.686683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.686683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.734350 (E_RNA) where: Base-Base interactions energy: -589.023 where: short stacking energy: -265.670 Base-Backbone interact. energy: -0.193 local terms energy: -284.517423 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -84.545 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -813.627310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.627310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.988791 (E_RNA) where: Base-Base interactions energy: -554.319 where: short stacking energy: -247.238 Base-Backbone interact. energy: -0.350 local terms energy: -266.319349 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -74.794 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -778.912969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.912969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.929179 (E_RNA) where: Base-Base interactions energy: -527.264 where: short stacking energy: -225.287 Base-Backbone interact. energy: -0.890 local terms energy: -258.775008 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -72.528 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -751.905513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.905513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.035192 (E_RNA) where: Base-Base interactions energy: -526.575 where: short stacking energy: -217.852 Base-Backbone interact. energy: -0.660 local terms energy: -225.800704 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -63.623 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -721.411456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.411456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.690485 (E_RNA) where: Base-Base interactions energy: -499.555 where: short stacking energy: -207.014 Base-Backbone interact. energy: 0.970 local terms energy: -231.105802 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -65.381 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -676.297605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.297605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.371701 (E_RNA) where: Base-Base interactions energy: -463.931 where: short stacking energy: -192.338 Base-Backbone interact. energy: -0.260 local terms energy: -213.180109 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -557.616621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.616621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.969011 (E_RNA) where: Base-Base interactions energy: -363.939 where: short stacking energy: -146.594 Base-Backbone interact. energy: 0.067 local terms energy: -195.097494 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -586.986258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.986258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.126704 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -174.836 Base-Backbone interact. energy: 0.464 local terms energy: -195.106338 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -891.083973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.083973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.494323 (E_RNA) where: Base-Base interactions energy: -619.037 where: short stacking energy: -255.686 Base-Backbone interact. energy: -0.065 local terms energy: -274.392750 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -80.313 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -888.205099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.205099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.426646 (E_RNA) where: Base-Base interactions energy: -607.876 where: short stacking energy: -269.891 Base-Backbone interact. energy: -1.342 local terms energy: -286.209014 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -83.978 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -858.935798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.935798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.729859 (E_RNA) where: Base-Base interactions energy: -594.316 where: short stacking energy: -249.254 Base-Backbone interact. energy: -0.240 local terms energy: -271.173324 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -792.593957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.593957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.293700 (E_RNA) where: Base-Base interactions energy: -533.520 where: short stacking energy: -234.174 Base-Backbone interact. energy: 0.693 local terms energy: -268.466511 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -77.470 Dist. restrs. and SS energy: 8.700 (S_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: 62 Temperature: 1.100000 Total energy: -764.693185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.693185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.745122 (E_RNA) where: Base-Base interactions energy: -511.139 where: short stacking energy: -226.834 Base-Backbone interact. energy: -0.310 local terms energy: -260.295836 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -78.918 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -734.421821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.421821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.350387 (E_RNA) where: Base-Base interactions energy: -499.407 where: short stacking energy: -226.338 Base-Backbone interact. energy: -1.355 local terms energy: -235.589315 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -65.221 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -683.665055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.665055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.010256 (E_RNA) where: Base-Base interactions energy: -475.336 where: short stacking energy: -199.389 Base-Backbone interact. energy: -2.000 local terms energy: -208.673808 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -713.937493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.937493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.890808 (E_RNA) where: Base-Base interactions energy: -502.429 where: short stacking energy: -211.303 Base-Backbone interact. energy: -0.157 local terms energy: -218.304830 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -61.218 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -531.706794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.706794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.997547 (E_RNA) where: Base-Base interactions energy: -367.098 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.848 local terms energy: -166.052184 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -591.064789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.064789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.627967 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -154.047 Base-Backbone interact. energy: 1.237 local terms energy: -207.706883 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -892.663625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.663625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.868880 (E_RNA) where: Base-Base interactions energy: -622.431 where: short stacking energy: -256.642 Base-Backbone interact. energy: -0.889 local terms energy: -270.548831 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -58.971 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -74.773 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -876.207929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.207929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.970684 (E_RNA) where: Base-Base interactions energy: -615.151 where: short stacking energy: -279.569 Base-Backbone interact. energy: -1.579 local terms energy: -267.240827 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -87.748 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -859.668403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.668403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.377917 (E_RNA) where: Base-Base interactions energy: -601.763 where: short stacking energy: -264.170 Base-Backbone interact. energy: -0.822 local terms energy: -265.792784 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -81.296 Dist. restrs. and SS energy: 8.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -805.433135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.433135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.055048 (E_RNA) where: Base-Base interactions energy: -549.900 where: short stacking energy: -233.466 Base-Backbone interact. energy: -0.700 local terms energy: -260.454588 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -74.012 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -771.094255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.094255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.842719 (E_RNA) where: Base-Base interactions energy: -518.989 where: short stacking energy: -218.969 Base-Backbone interact. energy: -0.540 local terms energy: -257.313599 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -72.807 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -731.595816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.595816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.824662 (E_RNA) where: Base-Base interactions energy: -500.452 where: short stacking energy: -231.691 Base-Backbone interact. energy: -1.693 local terms energy: -230.679122 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -69.499 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -710.653914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.653914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.014379 (E_RNA) where: Base-Base interactions energy: -495.333 where: short stacking energy: -205.261 Base-Backbone interact. energy: -0.158 local terms energy: -217.522557 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -60.366 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -702.334986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.334986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.929536 (E_RNA) where: Base-Base interactions energy: -486.112 where: short stacking energy: -195.586 Base-Backbone interact. energy: 2.126 local terms energy: -224.943659 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -547.327750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.327750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.056587 (E_RNA) where: Base-Base interactions energy: -360.463 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.357 local terms energy: -194.236187 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -599.341781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.341781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.485432 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.654 local terms energy: -182.521377 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -899.036108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.036108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.879336 (E_RNA) where: Base-Base interactions energy: -610.088 where: short stacking energy: -266.537 Base-Backbone interact. energy: -0.751 local terms energy: -290.040484 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -65.791 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -878.228310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.228310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.868704 (E_RNA) where: Base-Base interactions energy: -605.350 where: short stacking energy: -261.156 Base-Backbone interact. energy: 0.995 local terms energy: -281.513782 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -59.263 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -86.174 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -855.106706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.106706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.206519 (E_RNA) where: Base-Base interactions energy: -581.441 where: short stacking energy: -254.582 Base-Backbone interact. energy: -0.631 local terms energy: -281.134019 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -47.394 tors. eta vs tors. theta energy: -88.420 Dist. restrs. and SS energy: 8.100 (S_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: 64 Temperature: 1.050000 Total energy: -816.921120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.921120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.309795 (E_RNA) where: Base-Base interactions energy: -567.213 where: short stacking energy: -234.362 Base-Backbone interact. energy: -0.819 local terms energy: -254.277048 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -70.208 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -800.206448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.206448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.736896 (E_RNA) where: Base-Base interactions energy: -558.268 where: short stacking energy: -244.485 Base-Backbone interact. energy: -0.153 local terms energy: -249.316121 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -80.703 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -742.925368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.925368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.033483 (E_RNA) where: Base-Base interactions energy: -501.448 where: short stacking energy: -210.252 Base-Backbone interact. energy: -1.023 local terms energy: -241.562458 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -65.792 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -738.765621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.765621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.985092 (E_RNA) where: Base-Base interactions energy: -509.818 where: short stacking energy: -232.602 Base-Backbone interact. energy: 1.198 local terms energy: -237.365305 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -676.499852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.499852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.539576 (E_RNA) where: Base-Base interactions energy: -467.023 where: short stacking energy: -207.216 Base-Backbone interact. energy: -0.026 local terms energy: -210.490342 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -618.736441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.736441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.421982 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.090 local terms energy: -206.622711 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -517.653733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.653733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.674632 (E_RNA) where: Base-Base interactions energy: -347.225 where: short stacking energy: -138.807 Base-Backbone interact. energy: -1.391 local terms energy: -174.058468 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -904.388760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.388760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.262024 (E_RNA) where: Base-Base interactions energy: -636.715 where: short stacking energy: -283.571 Base-Backbone interact. energy: -0.852 local terms energy: -267.694465 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -85.936 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -887.614126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.614126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.015099 (E_RNA) where: Base-Base interactions energy: -621.935 where: short stacking energy: -264.439 Base-Backbone interact. energy: 3.115 local terms energy: -275.194887 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -82.871 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -860.090262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.090262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.700095 (E_RNA) where: Base-Base interactions energy: -597.283 where: short stacking energy: -248.230 Base-Backbone interact. energy: -1.428 local terms energy: -268.989019 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -77.677 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -841.438112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.438112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.138475 (E_RNA) where: Base-Base interactions energy: -595.493 where: short stacking energy: -261.987 Base-Backbone interact. energy: -0.088 local terms energy: -253.556972 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -78.964 Dist. restrs. and SS energy: 7.700 (S_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: -814.554355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.554355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.383187 (E_RNA) where: Base-Base interactions energy: -569.916 where: short stacking energy: -238.837 Base-Backbone interact. energy: -0.174 local terms energy: -252.293464 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -72.606 Dist. restrs. and SS energy: 7.829 (S_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: 65 Temperature: 1.150000 Total energy: -739.976492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.976492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.491051 (E_RNA) where: Base-Base interactions energy: -512.203 where: short stacking energy: -217.781 Base-Backbone interact. energy: -0.432 local terms energy: -235.856463 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -716.398080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.398080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.017651 (E_RNA) where: Base-Base interactions energy: -478.097 where: short stacking energy: -200.433 Base-Backbone interact. energy: -0.962 local terms energy: -237.958785 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -57.432 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -616.549945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.549945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.399514 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -181.546 Base-Backbone interact. energy: -0.256 local terms energy: -189.801547 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -54.513 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -651.581541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.581541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.264398 (E_RNA) where: Base-Base interactions energy: -437.265 where: short stacking energy: -188.792 Base-Backbone interact. energy: 0.360 local terms energy: -216.359637 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -463.951828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.951828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.084792 (E_RNA) where: Base-Base interactions energy: -301.611 where: short stacking energy: -129.324 Base-Backbone interact. energy: 0.775 local terms energy: -174.248561 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 11.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -907.245954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.245954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.705925 (E_RNA) where: Base-Base interactions energy: -618.895 where: short stacking energy: -266.712 Base-Backbone interact. energy: -1.742 local terms energy: -288.068860 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -87.262 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -885.186497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.186497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.567418 (E_RNA) where: Base-Base interactions energy: -614.571 where: short stacking energy: -277.194 Base-Backbone interact. energy: -0.369 local terms energy: -277.627948 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -87.234 Dist. restrs. and SS energy: 7.381 (S_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: 66 Temperature: 1.000000 Total energy: -865.107063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.107063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.899700 (E_RNA) where: Base-Base interactions energy: -598.243 where: short stacking energy: -254.142 Base-Backbone interact. energy: -0.370 local terms energy: -275.286413 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -83.149 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -853.102478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.102478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.800799 (E_RNA) where: Base-Base interactions energy: -603.446 where: short stacking energy: -259.246 Base-Backbone interact. energy: -0.609 local terms energy: -255.746021 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -83.431 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -834.554999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.554999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.257214 (E_RNA) where: Base-Base interactions energy: -576.889 where: short stacking energy: -250.010 Base-Backbone interact. energy: -0.904 local terms energy: -264.464049 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -83.817 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -752.430399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.430399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.290598 (E_RNA) where: Base-Base interactions energy: -495.407 where: short stacking energy: -222.502 Base-Backbone interact. energy: 1.116 local terms energy: -264.999901 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -733.470709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.470709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.013967 (E_RNA) where: Base-Base interactions energy: -511.392 where: short stacking energy: -205.142 Base-Backbone interact. energy: -1.666 local terms energy: -221.956470 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -67.128 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -615.187810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.187810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.604240 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -165.139 Base-Backbone interact. energy: -2.197 local terms energy: -209.377906 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -647.012988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.012988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.761788 (E_RNA) where: Base-Base interactions energy: -467.396 where: short stacking energy: -186.681 Base-Backbone interact. energy: -0.745 local terms energy: -180.621016 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -60.604 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -462.982770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.982770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.956950 (E_RNA) where: Base-Base interactions energy: -304.148 where: short stacking energy: -136.183 Base-Backbone interact. energy: 0.553 local terms energy: -168.361879 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -912.155653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.155653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.152928 (E_RNA) where: Base-Base interactions energy: -621.066 where: short stacking energy: -282.250 Base-Backbone interact. energy: -0.609 local terms energy: -291.478321 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -60.294 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -887.990365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.990365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.506011 (E_RNA) where: Base-Base interactions energy: -609.792 where: short stacking energy: -273.327 Base-Backbone interact. energy: -0.122 local terms energy: -285.591723 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -83.538 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -861.807274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.807274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.092127 (E_RNA) where: Base-Base interactions energy: -580.135 where: short stacking energy: -250.697 Base-Backbone interact. energy: -0.636 local terms energy: -288.320409 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -45.972 tors. eta vs tors. theta energy: -82.324 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -832.198530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.198530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.776219 (E_RNA) where: Base-Base interactions energy: -591.921 where: short stacking energy: -251.478 Base-Backbone interact. energy: 0.286 local terms energy: -248.140512 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -76.565 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -817.852135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.852135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.972542 (E_RNA) where: Base-Base interactions energy: -565.320 where: short stacking energy: -248.161 Base-Backbone interact. energy: -0.996 local terms energy: -258.655825 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -78.396 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -772.385668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.385668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.777810 (E_RNA) where: Base-Base interactions energy: -527.301 where: short stacking energy: -228.908 Base-Backbone interact. energy: -0.321 local terms energy: -253.155541 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -72.840 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -759.652933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.652933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.284574 (E_RNA) where: Base-Base interactions energy: -528.238 where: short stacking energy: -221.031 Base-Backbone interact. energy: -0.194 local terms energy: -233.852511 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -69.075 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -675.637902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.637902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.523769 (E_RNA) where: Base-Base interactions energy: -451.349 where: short stacking energy: -188.867 Base-Backbone interact. energy: 1.246 local terms energy: -227.421140 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -598.702119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.077626 (E_RNA) where: Base-Base interactions energy: -389.656 where: short stacking energy: -159.606 Base-Backbone interact. energy: 1.615 local terms energy: -220.036971 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 9.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -473.204039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.204039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.103856 (E_RNA) where: Base-Base interactions energy: -305.128 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.597 local terms energy: -184.379354 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 16.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -906.297099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.297099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.299612 (E_RNA) where: Base-Base interactions energy: -627.068 where: short stacking energy: -269.920 Base-Backbone interact. energy: -0.192 local terms energy: -280.040045 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -85.655 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -883.845477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.845477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.641069 (E_RNA) where: Base-Base interactions energy: -613.571 where: short stacking energy: -260.835 Base-Backbone interact. energy: -0.611 local terms energy: -276.459414 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -82.257 Dist. restrs. and SS energy: 6.796 (S_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: 68 Temperature: 1.000000 Total energy: -839.198565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.198565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.734900 (E_RNA) where: Base-Base interactions energy: -580.547 where: short stacking energy: -261.921 Base-Backbone interact. energy: -0.340 local terms energy: -266.847871 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -81.187 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -839.438381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.438381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.269758 (E_RNA) where: Base-Base interactions energy: -598.536 where: short stacking energy: -257.558 Base-Backbone interact. energy: -1.139 local terms energy: -247.594663 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -75.837 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -825.412460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.412460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.370094 (E_RNA) where: Base-Base interactions energy: -582.131 where: short stacking energy: -246.528 Base-Backbone interact. energy: -0.142 local terms energy: -251.096911 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -77.170 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -746.681101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.681101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.119959 (E_RNA) where: Base-Base interactions energy: -505.605 where: short stacking energy: -231.591 Base-Backbone interact. energy: -1.033 local terms energy: -249.481346 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: 9.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -711.358499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.358499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.143568 (E_RNA) where: Base-Base interactions energy: -480.877 where: short stacking energy: -205.416 Base-Backbone interact. energy: -0.390 local terms energy: -232.876321 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -63.610 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -663.402503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.402503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.005361 (E_RNA) where: Base-Base interactions energy: -454.164 where: short stacking energy: -187.065 Base-Backbone interact. energy: -1.558 local terms energy: -209.283100 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -609.949665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.949665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.913902 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.939 local terms energy: -209.591406 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -492.371627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.371627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.388773 (E_RNA) where: Base-Base interactions energy: -318.227 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.554 local terms energy: -187.607363 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 14.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -911.167964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.167964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.059090 (E_RNA) where: Base-Base interactions energy: -644.045 where: short stacking energy: -270.468 Base-Backbone interact. energy: -0.931 local terms energy: -267.083012 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -83.476 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -891.501743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.501743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.611229 (E_RNA) where: Base-Base interactions energy: -605.038 where: short stacking energy: -270.371 Base-Backbone interact. energy: -0.102 local terms energy: -294.470750 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -86.869 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -845.819989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.819989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.143555 (E_RNA) where: Base-Base interactions energy: -603.499 where: short stacking energy: -255.684 Base-Backbone interact. energy: -0.932 local terms energy: -249.712577 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -74.902 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -841.897041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.897041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.032486 (E_RNA) where: Base-Base interactions energy: -598.775 where: short stacking energy: -250.163 Base-Backbone interact. energy: 0.291 local terms energy: -250.548624 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -83.090 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. 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: -815.091504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.091504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.048925 (E_RNA) where: Base-Base interactions energy: -577.876 where: short stacking energy: -241.872 Base-Backbone interact. energy: 0.080 local terms energy: -243.253457 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -71.570 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -763.801722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.801722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.023282 (E_RNA) where: Base-Base interactions energy: -548.217 where: short stacking energy: -229.556 Base-Backbone interact. energy: -0.501 local terms energy: -222.305617 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -726.536254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.536254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.158075 (E_RNA) where: Base-Base interactions energy: -505.646 where: short stacking energy: -214.814 Base-Backbone interact. energy: -1.818 local terms energy: -226.694722 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -71.080 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -651.020658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.020658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.585870 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -177.262 Base-Backbone interact. energy: -0.547 local terms energy: -231.337521 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -54.231 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -615.791392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.791392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.665890 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -184.101 Base-Backbone interact. energy: -0.347 local terms energy: -197.321882 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 8.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -469.872894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.872894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.076984 (E_RNA) where: Base-Base interactions energy: -311.527 where: short stacking energy: -140.128 Base-Backbone interact. energy: 1.407 local terms energy: -172.957032 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 13.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -886.281656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.281656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.141138 (E_RNA) where: Base-Base interactions energy: -608.426 where: short stacking energy: -269.406 Base-Backbone interact. energy: -0.775 local terms energy: -277.939998 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -80.712 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -874.661898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.661898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.994639 (E_RNA) where: Base-Base interactions energy: -612.885 where: short stacking energy: -262.108 Base-Backbone interact. energy: -0.007 local terms energy: -268.102447 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -82.873 Dist. restrs. and SS energy: 6.333 (S_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: 70 Temperature: 1.000000 Total energy: -852.728810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.728810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.037325 (E_RNA) where: Base-Base interactions energy: -580.994 where: short stacking energy: -263.717 Base-Backbone interact. energy: -1.201 local terms energy: -278.842313 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -62.634 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -76.652 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -847.298509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.298509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.251420 (E_RNA) where: Base-Base interactions energy: -597.779 where: short stacking energy: -249.417 Base-Backbone interact. energy: -1.405 local terms energy: -255.066608 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -72.616 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -828.845552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.845552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.924117 (E_RNA) where: Base-Base interactions energy: -583.290 where: short stacking energy: -254.925 Base-Backbone interact. energy: -0.767 local terms energy: -251.867398 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -79.021 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -788.141079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.141079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.007686 (E_RNA) where: Base-Base interactions energy: -550.970 where: short stacking energy: -241.852 Base-Backbone interact. energy: -0.703 local terms energy: -244.333975 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -75.326 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -708.218519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.218519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.999130 (E_RNA) where: Base-Base interactions energy: -499.121 where: short stacking energy: -204.321 Base-Backbone interact. energy: -1.369 local terms energy: -215.509288 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -64.292 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -628.213724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.213724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.257021 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -166.876 Base-Backbone interact. energy: 0.039 local terms energy: -213.850225 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -631.030857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.030857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.844817 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -179.526 Base-Backbone interact. energy: -0.190 local terms energy: -229.452606 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -490.429345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.429345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.965432 (E_RNA) where: Base-Base interactions energy: -317.143 where: short stacking energy: -127.852 Base-Backbone interact. energy: 3.662 local terms energy: -184.485136 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -887.133573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.133573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.336080 (E_RNA) where: Base-Base interactions energy: -603.617 where: short stacking energy: -253.585 Base-Backbone interact. energy: -1.707 local terms energy: -283.012041 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -871.967459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.967459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.671955 (E_RNA) where: Base-Base interactions energy: -595.871 where: short stacking energy: -255.968 Base-Backbone interact. energy: -0.512 local terms energy: -283.288989 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -61.044 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -856.253714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.253714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.172160 (E_RNA) where: Base-Base interactions energy: -591.172 where: short stacking energy: -269.024 Base-Backbone interact. energy: -0.590 local terms energy: -273.410226 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -82.251 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -848.710374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.710374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.580547 (E_RNA) where: Base-Base interactions energy: -589.352 where: short stacking energy: -251.165 Base-Backbone interact. energy: -0.816 local terms energy: -267.412383 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -83.612 Dist. restrs. and SS energy: 8.870 (S_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: 71 Temperature: 1.100000 Total energy: -816.374893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.374893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.096194 (E_RNA) where: Base-Base interactions energy: -569.988 where: short stacking energy: -243.149 Base-Backbone interact. energy: -0.118 local terms energy: -252.990372 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -76.185 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -799.988011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.988011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.445915 (E_RNA) where: Base-Base interactions energy: -553.337 where: short stacking energy: -224.644 Base-Backbone interact. energy: -0.037 local terms energy: -255.071082 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -735.994513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.994513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.842795 (E_RNA) where: Base-Base interactions energy: -503.056 where: short stacking energy: -215.163 Base-Backbone interact. energy: 0.359 local terms energy: -240.145994 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -655.012324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.012324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.167662 (E_RNA) where: Base-Base interactions energy: -445.151 where: short stacking energy: -186.918 Base-Backbone interact. energy: 0.175 local terms energy: -219.191286 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 9.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -639.569036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.569036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.396352 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -182.696 Base-Backbone interact. energy: -0.909 local terms energy: -212.432524 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -438.342077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.342077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.039901 (E_RNA) where: Base-Base interactions energy: -284.499 where: short stacking energy: -120.994 Base-Backbone interact. energy: -1.127 local terms energy: -165.414793 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 12.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -901.394295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.394295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.674488 (E_RNA) where: Base-Base interactions energy: -623.333 where: short stacking energy: -272.988 Base-Backbone interact. energy: -0.497 local terms energy: -284.844459 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -85.594 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -895.520547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.520547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.278963 (E_RNA) where: Base-Base interactions energy: -616.995 where: short stacking energy: -268.522 Base-Backbone interact. energy: -0.251 local terms energy: -280.033282 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -87.507 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -855.636345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.636345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.774113 (E_RNA) where: Base-Base interactions energy: -591.352 where: short stacking energy: -251.602 Base-Backbone interact. energy: -1.467 local terms energy: -268.955695 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -79.094 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -829.410689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.410689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.112810 (E_RNA) where: Base-Base interactions energy: -577.519 where: short stacking energy: -252.491 Base-Backbone interact. energy: -0.006 local terms energy: -259.588084 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -84.590 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -820.570160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.570160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.347286 (E_RNA) where: Base-Base interactions energy: -572.347 where: short stacking energy: -244.620 Base-Backbone interact. energy: -0.881 local terms energy: -255.118811 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -80.491 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -772.231600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.231600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.181147 (E_RNA) where: Base-Base interactions energy: -532.938 where: short stacking energy: -219.102 Base-Backbone interact. energy: -0.676 local terms energy: -247.566716 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: 8.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -738.652093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.652093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.694163 (E_RNA) where: Base-Base interactions energy: -526.353 where: short stacking energy: -206.964 Base-Backbone interact. energy: 1.480 local terms energy: -221.821716 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -62.543 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -626.525719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.525719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.721838 (E_RNA) where: Base-Base interactions energy: -435.927 where: short stacking energy: -189.224 Base-Backbone interact. energy: -0.473 local terms energy: -197.322451 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -651.018794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.018794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.676336 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -178.195 Base-Backbone interact. energy: -1.265 local terms energy: -208.345146 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -507.439236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.439236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.526329 (E_RNA) where: Base-Base interactions energy: -314.431 where: short stacking energy: -139.473 Base-Backbone interact. energy: -1.137 local terms energy: -201.957753 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -896.591707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.591707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.998047 (E_RNA) where: Base-Base interactions energy: -622.700 where: short stacking energy: -261.115 Base-Backbone interact. energy: -0.936 local terms energy: -280.362116 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -80.962 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -877.054941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.054941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.799859 (E_RNA) where: Base-Base interactions energy: -610.522 where: short stacking energy: -258.625 Base-Backbone interact. energy: -0.304 local terms energy: -267.973848 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -86.840 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -849.405828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.405828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.757091 (E_RNA) where: Base-Base interactions energy: -607.944 where: short stacking energy: -265.182 Base-Backbone interact. energy: -0.176 local terms energy: -249.636282 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -82.770 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -838.180857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.180857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.997436 (E_RNA) where: Base-Base interactions energy: -581.341 where: short stacking energy: -247.165 Base-Backbone interact. energy: -1.020 local terms energy: -262.636320 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -78.420 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -816.283658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.283658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.772124 (E_RNA) where: Base-Base interactions energy: -565.932 where: short stacking energy: -240.526 Base-Backbone interact. energy: -0.857 local terms energy: -256.982839 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -74.605 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -745.936233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.936233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.878100 (E_RNA) where: Base-Base interactions energy: -513.721 where: short stacking energy: -227.587 Base-Backbone interact. energy: -0.106 local terms energy: -238.051318 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -783.619610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.619610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.354320 (E_RNA) where: Base-Base interactions energy: -557.480 where: short stacking energy: -230.950 Base-Backbone interact. energy: -0.548 local terms energy: -232.326541 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -78.890 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -674.541614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.541614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.708247 (E_RNA) where: Base-Base interactions energy: -465.988 where: short stacking energy: -203.800 Base-Backbone interact. energy: -1.961 local terms energy: -207.758735 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -64.348 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -640.578149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.578149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.813756 (E_RNA) where: Base-Base interactions energy: -444.047 where: short stacking energy: -174.599 Base-Backbone interact. energy: -1.197 local terms energy: -202.569777 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -53.875 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -501.807553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.807553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.532379 (E_RNA) where: Base-Base interactions energy: -346.898 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.224 local terms energy: -162.409616 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -897.534630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.534630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.631953 (E_RNA) where: Base-Base interactions energy: -627.486 where: short stacking energy: -261.553 Base-Backbone interact. energy: 0.059 local terms energy: -277.204285 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -80.937 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -870.413622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.413622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.072393 (E_RNA) where: Base-Base interactions energy: -607.361 where: short stacking energy: -246.512 Base-Backbone interact. energy: -0.056 local terms energy: -264.655319 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -78.787 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -852.894146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.894146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.871676 (E_RNA) where: Base-Base interactions energy: -603.161 where: short stacking energy: -260.676 Base-Backbone interact. energy: -0.324 local terms energy: -257.386531 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -79.949 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -853.703473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.703473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.858514 (E_RNA) where: Base-Base interactions energy: -599.332 where: short stacking energy: -250.093 Base-Backbone interact. energy: -0.597 local terms energy: -261.929333 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -84.600 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -816.205834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.205834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.730988 (E_RNA) where: Base-Base interactions energy: -567.994 where: short stacking energy: -245.929 Base-Backbone interact. energy: -0.524 local terms energy: -254.212438 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -57.756 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: 6.525 (S_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: 74 Temperature: 1.150000 Total energy: -761.758682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.758682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.780231 (E_RNA) where: Base-Base interactions energy: -527.156 where: short stacking energy: -242.709 Base-Backbone interact. energy: -0.895 local terms energy: -241.729337 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -70.121 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -786.425879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.425879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.110198 (E_RNA) where: Base-Base interactions energy: -549.719 where: short stacking energy: -234.994 Base-Backbone interact. energy: -0.911 local terms energy: -242.480463 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -68.020 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -696.854818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.854818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.232189 (E_RNA) where: Base-Base interactions energy: -455.179 where: short stacking energy: -196.743 Base-Backbone interact. energy: -0.437 local terms energy: -242.615603 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -625.390273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.390273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.361870 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -171.718 Base-Backbone interact. energy: 0.471 local terms energy: -201.886133 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -509.684824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.684824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.799808 (E_RNA) where: Base-Base interactions energy: -314.027 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.902 local terms energy: -203.870486 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 9.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -905.715537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.715537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.783430 (E_RNA) where: Base-Base interactions energy: -630.603 where: short stacking energy: -268.364 Base-Backbone interact. energy: -2.139 local terms energy: -280.040946 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -81.452 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -879.667519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.667519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.884763 (E_RNA) where: Base-Base interactions energy: -615.362 where: short stacking energy: -264.218 Base-Backbone interact. energy: -0.490 local terms energy: -266.032046 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -75.340 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -854.238354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.238354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.438522 (E_RNA) where: Base-Base interactions energy: -595.817 where: short stacking energy: -257.045 Base-Backbone interact. energy: 0.495 local terms energy: -266.116669 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -77.374 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: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -816.778386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.778386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.671834 (E_RNA) where: Base-Base interactions energy: -575.542 where: short stacking energy: -249.134 Base-Backbone interact. energy: -0.808 local terms energy: -249.321177 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -81.180 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -806.279783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.279783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.630508 (E_RNA) where: Base-Base interactions energy: -559.235 where: short stacking energy: -228.277 Base-Backbone interact. energy: -0.463 local terms energy: -255.932055 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -74.658 Dist. restrs. and SS energy: 9.351 (S_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: -771.916016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.916016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.348397 (E_RNA) where: Base-Base interactions energy: -538.820 where: short stacking energy: -227.164 Base-Backbone interact. energy: -1.217 local terms energy: -240.311348 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -686.515858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.515858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.043121 (E_RNA) where: Base-Base interactions energy: -471.620 where: short stacking energy: -206.119 Base-Backbone interact. energy: -0.400 local terms energy: -218.023257 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -698.982305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.982305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.312431 (E_RNA) where: Base-Base interactions energy: -478.303 where: short stacking energy: -207.656 Base-Backbone interact. energy: -1.142 local terms energy: -224.867591 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -648.503537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.503537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.211107 (E_RNA) where: Base-Base interactions energy: -449.561 where: short stacking energy: -196.914 Base-Backbone interact. energy: -0.884 local terms energy: -200.766298 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -59.584 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -505.612837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.612837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.821156 (E_RNA) where: Base-Base interactions energy: -322.132 where: short stacking energy: -152.169 Base-Backbone interact. energy: -1.367 local terms energy: -187.321887 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -910.542462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.542462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.109649 (E_RNA) where: Base-Base interactions energy: -631.935 where: short stacking energy: -268.793 Base-Backbone interact. energy: -0.274 local terms energy: -286.901227 where: bonds (distance) C4'-P energy: -54.040 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -81.226 Dist. restrs. and SS energy: 8.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -862.530290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.530290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.266165 (E_RNA) where: Base-Base interactions energy: -589.078 where: short stacking energy: -261.277 Base-Backbone interact. energy: -0.523 local terms energy: -274.665927 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -62.607 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -81.113 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -871.794254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.794254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.811110 (E_RNA) where: Base-Base interactions energy: -605.215 where: short stacking energy: -254.341 Base-Backbone interact. energy: -0.586 local terms energy: -274.010303 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -78.025 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -827.576888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.576888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.687300 (E_RNA) where: Base-Base interactions energy: -576.462 where: short stacking energy: -248.851 Base-Backbone interact. energy: -0.456 local terms energy: -258.770048 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -78.576 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -804.898356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.898356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.904521 (E_RNA) where: Base-Base interactions energy: -560.489 where: short stacking energy: -229.173 Base-Backbone interact. energy: 1.386 local terms energy: -253.801762 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -73.441 Dist. restrs. and SS energy: 8.006 (S_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: 76 Temperature: 1.150000 Total energy: -761.766343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.766343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.980368 (E_RNA) where: Base-Base interactions energy: -533.306 where: short stacking energy: -207.869 Base-Backbone interact. energy: -0.643 local terms energy: -235.031534 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -701.063466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.063466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.008548 (E_RNA) where: Base-Base interactions energy: -488.625 where: short stacking energy: -199.359 Base-Backbone interact. energy: 0.459 local terms energy: -214.842106 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -66.340 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -660.597269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.597269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.902737 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -198.282 Base-Backbone interact. energy: -0.988 local terms energy: -219.528074 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -625.406850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.406850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.110708 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -182.231 Base-Backbone interact. energy: -0.964 local terms energy: -196.315614 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -509.460853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.460853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.461886 (E_RNA) where: Base-Base interactions energy: -312.561 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.305 local terms energy: -203.596525 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -905.106189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.106189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.099696 (E_RNA) where: Base-Base interactions energy: -630.591 where: short stacking energy: -269.975 Base-Backbone interact. energy: -1.194 local terms energy: -280.314645 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -84.801 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -872.776520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.776520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.403342 (E_RNA) where: Base-Base interactions energy: -590.564 where: short stacking energy: -256.838 Base-Backbone interact. energy: -0.837 local terms energy: -283.001893 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -80.932 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -861.706161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.706161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.635648 (E_RNA) where: Base-Base interactions energy: -593.271 where: short stacking energy: -254.414 Base-Backbone interact. energy: 1.890 local terms energy: -277.254419 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -835.107250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.107250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.786870 (E_RNA) where: Base-Base interactions energy: -584.446 where: short stacking energy: -234.119 Base-Backbone interact. energy: -1.701 local terms energy: -257.640381 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -73.669 Dist. restrs. and SS energy: 8.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -806.021534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.021534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.022141 (E_RNA) where: Base-Base interactions energy: -573.901 where: short stacking energy: -252.627 Base-Backbone interact. energy: -0.644 local terms energy: -238.477338 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -75.039 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -788.279140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.279140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.692846 (E_RNA) where: Base-Base interactions energy: -568.100 where: short stacking energy: -222.377 Base-Backbone interact. energy: -0.703 local terms energy: -227.889196 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -68.998 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -703.469414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.469414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.443872 (E_RNA) where: Base-Base interactions energy: -478.949 where: short stacking energy: -207.965 Base-Backbone interact. energy: -0.554 local terms energy: -225.941012 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -682.951602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.951602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.418715 (E_RNA) where: Base-Base interactions energy: -478.225 where: short stacking energy: -207.196 Base-Backbone interact. energy: -0.208 local terms energy: -211.985521 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -648.785482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.785482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.216200 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -192.134 Base-Backbone interact. energy: -0.356 local terms energy: -206.032533 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -484.278640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.278640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.352276 (E_RNA) where: Base-Base interactions energy: -309.604 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.034 local terms energy: -177.713635 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -884.457513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.457513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.231179 (E_RNA) where: Base-Base interactions energy: -620.994 where: short stacking energy: -276.553 Base-Backbone interact. energy: -0.469 local terms energy: -264.767669 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -78.911 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -875.439502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.439502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.782965 (E_RNA) where: Base-Base interactions energy: -589.243 where: short stacking energy: -245.390 Base-Backbone interact. energy: -1.096 local terms energy: -293.444724 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -78.279 Dist. restrs. and SS energy: 8.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -844.750506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.750506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.897746 (E_RNA) where: Base-Base interactions energy: -596.989 where: short stacking energy: -249.602 Base-Backbone interact. energy: -0.545 local terms energy: -255.363755 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -74.686 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -849.211170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.211170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.147165 (E_RNA) where: Base-Base interactions energy: -584.943 where: short stacking energy: -248.981 Base-Backbone interact. energy: -0.412 local terms energy: -272.791919 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -86.130 Dist. restrs. and SS energy: 8.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -805.804100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.804100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.629458 (E_RNA) where: Base-Base interactions energy: -568.644 where: short stacking energy: -228.878 Base-Backbone interact. energy: -0.160 local terms energy: -244.824830 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -71.394 Dist. restrs. and SS energy: 7.825 (S_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: 78 Temperature: 1.150000 Total energy: -775.214621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.214621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.438474 (E_RNA) where: Base-Base interactions energy: -542.572 where: short stacking energy: -228.063 Base-Backbone interact. energy: 0.388 local terms energy: -241.254971 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -71.034 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -723.044133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.044133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.059198 (E_RNA) where: Base-Base interactions energy: -500.996 where: short stacking energy: -203.876 Base-Backbone interact. energy: -0.630 local terms energy: -223.433233 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -61.903 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -664.192398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.192398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.763145 (E_RNA) where: Base-Base interactions energy: -462.736 where: short stacking energy: -191.128 Base-Backbone interact. energy: 0.772 local terms energy: -207.799179 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -57.416 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -669.687543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.687543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.005725 (E_RNA) where: Base-Base interactions energy: -455.443 where: short stacking energy: -183.549 Base-Backbone interact. energy: -0.801 local terms energy: -214.761838 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -55.217 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -517.984954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.984954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.640440 (E_RNA) where: Base-Base interactions energy: -323.571 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.428 local terms energy: -201.640960 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -882.071924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.071924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.896904 (E_RNA) where: Base-Base interactions energy: -606.209 where: short stacking energy: -264.242 Base-Backbone interact. energy: -0.602 local terms energy: -277.085110 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -858.362954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.362954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.208640 (E_RNA) where: Base-Base interactions energy: -602.455 where: short stacking energy: -236.333 Base-Backbone interact. energy: 0.443 local terms energy: -264.197088 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -81.128 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -878.094640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.094640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.403488 (E_RNA) where: Base-Base interactions energy: -613.485 where: short stacking energy: -269.430 Base-Backbone interact. energy: -1.684 local terms energy: -270.234020 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -83.661 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -834.162113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.162113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.613247 (E_RNA) where: Base-Base interactions energy: -581.790 where: short stacking energy: -262.329 Base-Backbone interact. energy: 1.157 local terms energy: -259.979862 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -78.760 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -803.234922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.234922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.627015 (E_RNA) where: Base-Base interactions energy: -562.702 where: short stacking energy: -230.496 Base-Backbone interact. energy: -0.187 local terms energy: -246.738291 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -80.303 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -793.410399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.410399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.037968 (E_RNA) where: Base-Base interactions energy: -555.390 where: short stacking energy: -233.984 Base-Backbone interact. energy: -1.419 local terms energy: -244.228199 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. 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: -752.122499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.122499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.117840 (E_RNA) where: Base-Base interactions energy: -511.647 where: short stacking energy: -209.746 Base-Backbone interact. energy: 0.858 local terms energy: -243.329166 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -708.882518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.882518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.636996 (E_RNA) where: Base-Base interactions energy: -464.144 where: short stacking energy: -205.001 Base-Backbone interact. energy: -0.498 local terms energy: -245.995226 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -651.703596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.703596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.109505 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -190.367 Base-Backbone interact. energy: 2.065 local terms energy: -221.305361 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -55.025 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -489.734753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.734753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.182751 (E_RNA) where: Base-Base interactions energy: -331.117 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.969 local terms energy: -168.096621 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 10.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -884.509164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.509164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.667973 (E_RNA) where: Base-Base interactions energy: -636.548 where: short stacking energy: -257.101 Base-Backbone interact. energy: 1.127 local terms energy: -257.246580 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: 8.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -873.514343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.514343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.313531 (E_RNA) where: Base-Base interactions energy: -595.455 where: short stacking energy: -247.057 Base-Backbone interact. energy: -0.707 local terms energy: -279.151454 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -83.405 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -839.490861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.490861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.498693 (E_RNA) where: Base-Base interactions energy: -590.278 where: short stacking energy: -250.276 Base-Backbone interact. energy: 0.394 local terms energy: -257.613855 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -76.718 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -842.121854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.121854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.476662 (E_RNA) where: Base-Base interactions energy: -584.942 where: short stacking energy: -242.698 Base-Backbone interact. energy: -0.356 local terms energy: -263.178876 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -80.228 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -793.901715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.901715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.607574 (E_RNA) where: Base-Base interactions energy: -565.397 where: short stacking energy: -224.210 Base-Backbone interact. energy: -0.396 local terms energy: -234.814670 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -70.895 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -826.147034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.147034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.582240 (E_RNA) where: Base-Base interactions energy: -573.059 where: short stacking energy: -244.135 Base-Backbone interact. energy: 0.164 local terms energy: -259.687179 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -75.223 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -734.815013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.815013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.171549 (E_RNA) where: Base-Base interactions energy: -499.266 where: short stacking energy: -218.299 Base-Backbone interact. energy: -2.459 local terms energy: -235.446210 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -67.117 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -683.001137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.001137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.297511 (E_RNA) where: Base-Base interactions energy: -469.478 where: short stacking energy: -192.983 Base-Backbone interact. energy: 0.173 local terms energy: -221.993135 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -62.999 Dist. restrs. and SS energy: 8.296 (S_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: -639.691699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.691699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.468558 (E_RNA) where: Base-Base interactions energy: -444.709 where: short stacking energy: -184.980 Base-Backbone interact. energy: -1.458 local terms energy: -200.301914 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -511.080779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.080779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.102756 (E_RNA) where: Base-Base interactions energy: -329.479 where: short stacking energy: -148.670 Base-Backbone interact. energy: 0.828 local terms energy: -189.451339 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -886.340429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.340429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.254365 (E_RNA) where: Base-Base interactions energy: -628.286 where: short stacking energy: -255.247 Base-Backbone interact. energy: -0.701 local terms energy: -265.267332 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -879.873001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.873001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.846941 (E_RNA) where: Base-Base interactions energy: -622.192 where: short stacking energy: -268.653 Base-Backbone interact. energy: -0.020 local terms energy: -258.635386 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -77.462 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -858.747395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.747395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.627909 (E_RNA) where: Base-Base interactions energy: -594.324 where: short stacking energy: -251.416 Base-Backbone interact. energy: 0.118 local terms energy: -272.421149 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -78.154 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -819.378777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.378777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.006813 (E_RNA) where: Base-Base interactions energy: -575.977 where: short stacking energy: -243.525 Base-Backbone interact. energy: -0.839 local terms energy: -251.190665 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -73.496 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -811.047123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.047123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.315550 (E_RNA) where: Base-Base interactions energy: -562.084 where: short stacking energy: -237.969 Base-Backbone interact. energy: -0.841 local terms energy: -253.390615 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -80.702 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -786.236485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.236485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.064135 (E_RNA) where: Base-Base interactions energy: -554.487 where: short stacking energy: -238.629 Base-Backbone interact. energy: -0.198 local terms energy: -237.378847 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -72.420 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -719.735219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.735219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.509695 (E_RNA) where: Base-Base interactions energy: -491.521 where: short stacking energy: -224.559 Base-Backbone interact. energy: 0.484 local terms energy: -230.472834 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -682.323435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.323435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.565161 (E_RNA) where: Base-Base interactions energy: -469.186 where: short stacking energy: -203.177 Base-Backbone interact. energy: -0.198 local terms energy: -215.180816 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -703.766374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.766374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.294583 (E_RNA) where: Base-Base interactions energy: -480.678 where: short stacking energy: -210.553 Base-Backbone interact. energy: -1.098 local terms energy: -224.518351 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -64.851 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -544.863015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.863015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.506829 (E_RNA) where: Base-Base interactions energy: -366.630 where: short stacking energy: -155.755 Base-Backbone interact. energy: 0.251 local terms energy: -181.127800 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -899.391690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.391690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.597312 (E_RNA) where: Base-Base interactions energy: -625.138 where: short stacking energy: -257.199 Base-Backbone interact. energy: 0.020 local terms energy: -281.479835 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -79.499 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -898.514055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.514055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.423314 (E_RNA) where: Base-Base interactions energy: -614.516 where: short stacking energy: -268.533 Base-Backbone interact. energy: -0.682 local terms energy: -284.225213 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -83.197 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -854.464042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.464042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.800919 (E_RNA) where: Base-Base interactions energy: -603.062 where: short stacking energy: -262.072 Base-Backbone interact. energy: -0.488 local terms energy: -259.251602 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -77.018 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -846.529334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.529334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.072550 (E_RNA) where: Base-Base interactions energy: -593.670 where: short stacking energy: -248.882 Base-Backbone interact. energy: -0.035 local terms energy: -261.368287 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -77.786 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -829.918418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.918418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.965734 (E_RNA) where: Base-Base interactions energy: -580.604 where: short stacking energy: -242.955 Base-Backbone interact. energy: -0.181 local terms energy: -255.180336 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -79.942 Dist. restrs. and SS energy: 6.047 (S_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: 82 Temperature: 1.150000 Total energy: -805.913901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.913901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.267163 (E_RNA) where: Base-Base interactions energy: -557.743 where: short stacking energy: -235.731 Base-Backbone interact. energy: -0.142 local terms energy: -254.382617 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -73.637 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -697.760073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.760073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.761192 (E_RNA) where: Base-Base interactions energy: -480.879 where: short stacking energy: -203.525 Base-Backbone interact. energy: -1.062 local terms energy: -217.819773 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -712.289832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.289832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.450434 (E_RNA) where: Base-Base interactions energy: -487.351 where: short stacking energy: -218.085 Base-Backbone interact. energy: -0.047 local terms energy: -226.052172 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -678.352514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.352514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.168865 (E_RNA) where: Base-Base interactions energy: -455.609 where: short stacking energy: -205.035 Base-Backbone interact. energy: 0.645 local terms energy: -225.204914 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -603.569301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.569301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.906419 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -181.287 Base-Backbone interact. energy: 1.710 local terms energy: -181.708279 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -896.377293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.377293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.282792 (E_RNA) where: Base-Base interactions energy: -633.377 where: short stacking energy: -266.206 Base-Backbone interact. energy: -0.570 local terms energy: -269.335535 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -78.601 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -874.524275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.524275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.517978 (E_RNA) where: Base-Base interactions energy: -597.682 where: short stacking energy: -246.029 Base-Backbone interact. energy: -1.087 local terms energy: -276.748451 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -75.049 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -854.735621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.735621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.974228 (E_RNA) where: Base-Base interactions energy: -589.458 where: short stacking energy: -253.023 Base-Backbone interact. energy: -0.085 local terms energy: -272.431351 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -87.185 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -839.579796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.579796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.049040 (E_RNA) where: Base-Base interactions energy: -598.105 where: short stacking energy: -241.322 Base-Backbone interact. energy: -0.993 local terms energy: -247.950348 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -82.020 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -813.269650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.269650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.446827 (E_RNA) where: Base-Base interactions energy: -577.988 where: short stacking energy: -233.476 Base-Backbone interact. energy: -1.223 local terms energy: -241.235174 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -799.727188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.727188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.728701 (E_RNA) where: Base-Base interactions energy: -550.996 where: short stacking energy: -228.840 Base-Backbone interact. energy: -0.282 local terms energy: -256.451038 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -74.677 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -703.962031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.962031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.954868 (E_RNA) where: Base-Base interactions energy: -503.607 where: short stacking energy: -206.882 Base-Backbone interact. energy: 0.587 local terms energy: -201.934915 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -55.423 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -672.530127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.530127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.599612 (E_RNA) where: Base-Base interactions energy: -461.781 where: short stacking energy: -196.563 Base-Backbone interact. energy: -0.317 local terms energy: -211.501943 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -64.264 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -652.434229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.434229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.203498 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -193.304 Base-Backbone interact. energy: 0.536 local terms energy: -225.951778 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -63.387 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -558.441949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.441949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.300145 (E_RNA) where: Base-Base interactions energy: -364.889 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.880 local terms energy: -198.531616 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -888.617254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.617254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.428675 (E_RNA) where: Base-Base interactions energy: -608.037 where: short stacking energy: -266.869 Base-Backbone interact. energy: -1.537 local terms energy: -279.854998 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -82.877 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -893.448548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.448548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.456757 (E_RNA) where: Base-Base interactions energy: -627.729 where: short stacking energy: -266.928 Base-Backbone interact. energy: -0.321 local terms energy: -272.406244 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -76.231 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -853.935434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.935434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.639809 (E_RNA) where: Base-Base interactions energy: -595.965 where: short stacking energy: -252.505 Base-Backbone interact. energy: -0.188 local terms energy: -264.486804 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -80.145 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -835.022009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.022009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.010812 (E_RNA) where: Base-Base interactions energy: -568.525 where: short stacking energy: -249.530 Base-Backbone interact. energy: -0.857 local terms energy: -272.628988 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -83.358 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -821.870840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.870840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.397774 (E_RNA) where: Base-Base interactions energy: -571.103 where: short stacking energy: -240.371 Base-Backbone interact. energy: -0.449 local terms energy: -257.846145 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -75.982 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -822.688828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.688828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.428609 (E_RNA) where: Base-Base interactions energy: -591.482 where: short stacking energy: -256.782 Base-Backbone interact. energy: -0.590 local terms energy: -237.356059 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -80.587 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -698.363379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.363379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.776797 (E_RNA) where: Base-Base interactions energy: -489.225 where: short stacking energy: -214.201 Base-Backbone interact. energy: -0.616 local terms energy: -213.934943 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -59.124 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -676.117233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.117233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.853064 (E_RNA) where: Base-Base interactions energy: -473.683 where: short stacking energy: -185.215 Base-Backbone interact. energy: -0.549 local terms energy: -203.621901 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -685.935103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.935103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.707332 (E_RNA) where: Base-Base interactions energy: -467.934 where: short stacking energy: -192.047 Base-Backbone interact. energy: 1.191 local terms energy: -219.964610 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -57.920 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -532.312731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.312731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.761990 (E_RNA) where: Base-Base interactions energy: -379.093 where: short stacking energy: -138.668 Base-Backbone interact. energy: 0.126 local terms energy: -156.794729 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -895.163851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.163851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.712534 (E_RNA) where: Base-Base interactions energy: -613.263 where: short stacking energy: -268.687 Base-Backbone interact. energy: -0.930 local terms energy: -282.519599 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -82.006 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -890.324639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.324639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.217257 (E_RNA) where: Base-Base interactions energy: -621.844 where: short stacking energy: -251.405 Base-Backbone interact. energy: -0.628 local terms energy: -274.744750 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -82.425 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -861.427095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.427095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.507125 (E_RNA) where: Base-Base interactions energy: -602.484 where: short stacking energy: -264.564 Base-Backbone interact. energy: -0.601 local terms energy: -265.422187 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -82.103 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -815.956539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.956539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.311192 (E_RNA) where: Base-Base interactions energy: -567.500 where: short stacking energy: -237.161 Base-Backbone interact. energy: -0.423 local terms energy: -256.388167 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -72.361 Dist. restrs. and SS energy: 8.355 (S_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: 85 Temperature: 1.100000 Total energy: -818.793323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.793323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.149517 (E_RNA) where: Base-Base interactions energy: -559.036 where: short stacking energy: -245.528 Base-Backbone interact. energy: -0.333 local terms energy: -266.780582 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -77.483 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -797.010966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.010966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.291545 (E_RNA) where: Base-Base interactions energy: -539.562 where: short stacking energy: -226.523 Base-Backbone interact. energy: -0.332 local terms energy: -265.397477 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -712.366556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.366556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.766901 (E_RNA) where: Base-Base interactions energy: -483.559 where: short stacking energy: -204.189 Base-Backbone interact. energy: 1.359 local terms energy: -234.566824 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -713.131667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.131667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.910494 (E_RNA) where: Base-Base interactions energy: -497.495 where: short stacking energy: -204.046 Base-Backbone interact. energy: 2.879 local terms energy: -219.295050 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -59.111 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -679.089185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.089185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.179752 (E_RNA) where: Base-Base interactions energy: -454.935 where: short stacking energy: -181.433 Base-Backbone interact. energy: -0.492 local terms energy: -227.752753 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -507.889978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.889978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.944962 (E_RNA) where: Base-Base interactions energy: -346.441 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.193 local terms energy: -167.311125 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -892.205564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.205564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.032456 (E_RNA) where: Base-Base interactions energy: -600.760 where: short stacking energy: -278.394 Base-Backbone interact. energy: -0.146 local terms energy: -292.126900 where: bonds (distance) C4'-P energy: -58.956 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -77.323 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -894.085740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.085740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.968875 (E_RNA) where: Base-Base interactions energy: -636.478 where: short stacking energy: -263.913 Base-Backbone interact. energy: 0.091 local terms energy: -264.581958 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -75.429 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -840.729019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.729019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.899108 (E_RNA) where: Base-Base interactions energy: -577.568 where: short stacking energy: -251.009 Base-Backbone interact. energy: -0.093 local terms energy: -270.238008 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -76.727 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -828.649143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.649143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.003745 (E_RNA) where: Base-Base interactions energy: -575.466 where: short stacking energy: -254.608 Base-Backbone interact. energy: -0.035 local terms energy: -260.503637 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -81.340 Dist. restrs. and SS energy: 7.355 (S_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: 86 Temperature: 1.100000 Total energy: -823.009372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.009372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.603604 (E_RNA) where: Base-Base interactions energy: -582.111 where: short stacking energy: -249.524 Base-Backbone interact. energy: -1.196 local terms energy: -247.296701 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -82.319 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -813.723322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.723322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.936941 (E_RNA) where: Base-Base interactions energy: -564.500 where: short stacking energy: -225.534 Base-Backbone interact. energy: -0.659 local terms energy: -254.777673 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -73.382 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -701.468086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.468086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.178770 (E_RNA) where: Base-Base interactions energy: -477.865 where: short stacking energy: -210.773 Base-Backbone interact. energy: -0.380 local terms energy: -224.932951 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -59.173 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -703.965367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.965367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.161639 (E_RNA) where: Base-Base interactions energy: -479.986 where: short stacking energy: -213.937 Base-Backbone interact. energy: -0.989 local terms energy: -224.186208 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -60.539 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -676.892170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.892170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.863482 (E_RNA) where: Base-Base interactions energy: -485.844 where: short stacking energy: -190.758 Base-Backbone interact. energy: -1.301 local terms energy: -198.718704 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -54.653 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -504.111579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.111579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.068894 (E_RNA) where: Base-Base interactions energy: -339.142 where: short stacking energy: -151.559 Base-Backbone interact. energy: 0.653 local terms energy: -178.579993 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 12.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -896.123670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.123670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.133194 (E_RNA) where: Base-Base interactions energy: -623.379 where: short stacking energy: -278.758 Base-Backbone interact. energy: -0.528 local terms energy: -273.226421 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -89.505 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -894.989867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.989867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.673781 (E_RNA) where: Base-Base interactions energy: -631.713 where: short stacking energy: -262.648 Base-Backbone interact. energy: -0.963 local terms energy: -269.997822 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -75.103 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -856.310260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.310260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.419149 (E_RNA) where: Base-Base interactions energy: -597.438 where: short stacking energy: -259.820 Base-Backbone interact. energy: -0.844 local terms energy: -265.137056 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -84.436 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -850.683925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.683925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.325307 (E_RNA) where: Base-Base interactions energy: -576.134 where: short stacking energy: -252.853 Base-Backbone interact. energy: -1.296 local terms energy: -281.895809 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -73.188 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -789.789144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.789144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.308634 (E_RNA) where: Base-Base interactions energy: -564.924 where: short stacking energy: -226.630 Base-Backbone interact. energy: -0.323 local terms energy: -233.062089 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -73.528 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -809.936252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.936252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.855609 (E_RNA) where: Base-Base interactions energy: -571.737 where: short stacking energy: -238.870 Base-Backbone interact. energy: 2.256 local terms energy: -248.375447 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -71.534 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -700.399142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.399142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.462520 (E_RNA) where: Base-Base interactions energy: -488.023 where: short stacking energy: -194.275 Base-Backbone interact. energy: -0.641 local terms energy: -216.798937 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -60.609 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -689.984643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.984643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.145105 (E_RNA) where: Base-Base interactions energy: -483.247 where: short stacking energy: -199.079 Base-Backbone interact. energy: 0.646 local terms energy: -213.544129 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -62.476 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -649.320642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.320642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.539995 (E_RNA) where: Base-Base interactions energy: -440.760 where: short stacking energy: -181.651 Base-Backbone interact. energy: -0.859 local terms energy: -212.921328 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -512.516707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.516707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.262930 (E_RNA) where: Base-Base interactions energy: -331.667 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.033 local terms energy: -185.563119 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -885.618806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.618806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.462409 (E_RNA) where: Base-Base interactions energy: -615.776 where: short stacking energy: -273.926 Base-Backbone interact. energy: -1.221 local terms energy: -270.464861 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -84.503 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -874.916804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.916804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.391909 (E_RNA) where: Base-Base interactions energy: -617.959 where: short stacking energy: -265.981 Base-Backbone interact. energy: -1.304 local terms energy: -262.128796 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -81.683 Dist. restrs. and SS energy: 6.475 (S_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: 88 Temperature: 1.000000 Total energy: -845.058642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.058642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.588842 (E_RNA) where: Base-Base interactions energy: -579.834 where: short stacking energy: -254.722 Base-Backbone interact. energy: -0.790 local terms energy: -272.965269 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -80.903 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -844.120797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.120797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.337209 (E_RNA) where: Base-Base interactions energy: -581.689 where: short stacking energy: -250.112 Base-Backbone interact. energy: -0.305 local terms energy: -270.343077 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -87.154 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -831.728670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.728670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.960061 (E_RNA) where: Base-Base interactions energy: -592.111 where: short stacking energy: -252.301 Base-Backbone interact. energy: -0.954 local terms energy: -245.894265 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -76.097 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -735.412568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.412568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.190984 (E_RNA) where: Base-Base interactions energy: -513.950 where: short stacking energy: -217.666 Base-Backbone interact. energy: -0.319 local terms energy: -229.922375 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -711.068898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.068898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.667787 (E_RNA) where: Base-Base interactions energy: -499.288 where: short stacking energy: -204.278 Base-Backbone interact. energy: -1.211 local terms energy: -218.169394 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -707.478576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.478576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.313488 (E_RNA) where: Base-Base interactions energy: -484.467 where: short stacking energy: -219.578 Base-Backbone interact. energy: -0.270 local terms energy: -229.576622 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -60.000 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -631.051694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.051694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.036702 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -186.708 Base-Backbone interact. energy: -0.420 local terms energy: -205.844225 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -558.242710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.242710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.073215 (E_RNA) where: Base-Base interactions energy: -359.512 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.204 local terms energy: -199.357252 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -909.386589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.386589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.006251 (E_RNA) where: Base-Base interactions energy: -619.698 where: short stacking energy: -284.824 Base-Backbone interact. energy: -1.333 local terms energy: -289.975280 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -89.391 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -872.662865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.662865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.503600 (E_RNA) where: Base-Base interactions energy: -600.799 where: short stacking energy: -263.116 Base-Backbone interact. energy: -0.514 local terms energy: -279.190339 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -79.422 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -832.206782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.206782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.234226 (E_RNA) where: Base-Base interactions energy: -568.439 where: short stacking energy: -239.170 Base-Backbone interact. energy: -0.127 local terms energy: -271.667703 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -77.977 Dist. restrs. and SS energy: 8.027 (S_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: 89 Temperature: 1.050000 Total energy: -848.452061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.452061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.840562 (E_RNA) where: Base-Base interactions energy: -590.420 where: short stacking energy: -259.684 Base-Backbone interact. energy: -1.239 local terms energy: -265.182416 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -80.278 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -808.494393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.494393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.894352 (E_RNA) where: Base-Base interactions energy: -568.584 where: short stacking energy: -234.168 Base-Backbone interact. energy: -1.642 local terms energy: -245.668202 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -71.063 Dist. restrs. and SS energy: 7.400 (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: 89 Temperature: 1.150000 Total energy: -739.145801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.145801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.905985 (E_RNA) where: Base-Base interactions energy: -506.824 where: short stacking energy: -207.517 Base-Backbone interact. energy: 0.496 local terms energy: -241.577363 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -66.067 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -733.292132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.292132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.261988 (E_RNA) where: Base-Base interactions energy: -516.699 where: short stacking energy: -219.060 Base-Backbone interact. energy: 0.874 local terms energy: -224.436275 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -68.291 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -710.094351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.094351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.951141 (E_RNA) where: Base-Base interactions energy: -486.777 where: short stacking energy: -204.576 Base-Backbone interact. energy: -0.685 local terms energy: -229.488602 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -632.106358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.106358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.213494 (E_RNA) where: Base-Base interactions energy: -448.759 where: short stacking energy: -182.450 Base-Backbone interact. energy: 0.922 local terms energy: -185.376467 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -593.351196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.265853 (E_RNA) where: Base-Base interactions energy: -387.398 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.226 local terms energy: -209.641433 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -905.067178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.067178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.054352 (E_RNA) where: Base-Base interactions energy: -617.829 where: short stacking energy: -284.160 Base-Backbone interact. energy: -2.116 local terms energy: -286.108496 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -81.377 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -879.635231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.635231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.291411 (E_RNA) where: Base-Base interactions energy: -614.072 where: short stacking energy: -276.529 Base-Backbone interact. energy: -0.305 local terms energy: -271.914763 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -85.197 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -863.792761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.792761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.633147 (E_RNA) where: Base-Base interactions energy: -595.117 where: short stacking energy: -260.014 Base-Backbone interact. energy: -0.339 local terms energy: -276.177257 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -81.504 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -838.190855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.190855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.583348 (E_RNA) where: Base-Base interactions energy: -588.542 where: short stacking energy: -254.742 Base-Backbone interact. energy: -0.321 local terms energy: -255.720258 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -810.305357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.305357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.219748 (E_RNA) where: Base-Base interactions energy: -584.031 where: short stacking energy: -234.159 Base-Backbone interact. energy: 2.496 local terms energy: -235.684929 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -72.130 Dist. restrs. and SS energy: 6.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -780.520761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.520761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.358978 (E_RNA) where: Base-Base interactions energy: -526.102 where: short stacking energy: -233.485 Base-Backbone interact. energy: -0.144 local terms energy: -263.113827 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -77.567 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -738.190352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.190352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.784064 (E_RNA) where: Base-Base interactions energy: -514.633 where: short stacking energy: -216.411 Base-Backbone interact. energy: -0.150 local terms energy: -231.001039 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -720.654575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.654575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.502439 (E_RNA) where: Base-Base interactions energy: -475.542 where: short stacking energy: -212.250 Base-Backbone interact. energy: -0.294 local terms energy: -251.666229 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -73.502 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -660.018547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.018547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.554558 (E_RNA) where: Base-Base interactions energy: -438.754 where: short stacking energy: -197.735 Base-Backbone interact. energy: -1.470 local terms energy: -220.330309 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -565.930859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.930859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.520693 (E_RNA) where: Base-Base interactions energy: -386.202 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.507 local terms energy: -180.812030 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -914.437844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.437844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.387887 (E_RNA) where: Base-Base interactions energy: -627.011 where: short stacking energy: -258.721 Base-Backbone interact. energy: -0.088 local terms energy: -288.288919 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -80.106 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -887.094348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.094348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.532307 (E_RNA) where: Base-Base interactions energy: -621.847 where: short stacking energy: -267.317 Base-Backbone interact. energy: 0.567 local terms energy: -273.252810 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -82.347 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -860.112717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.112717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.707852 (E_RNA) where: Base-Base interactions energy: -590.803 where: short stacking energy: -250.366 Base-Backbone interact. energy: -0.251 local terms energy: -275.653607 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -80.444 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -816.618420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.618420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.075724 (E_RNA) where: Base-Base interactions energy: -571.353 where: short stacking energy: -230.315 Base-Backbone interact. energy: -0.687 local terms energy: -252.036117 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -73.511 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -806.720171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.720171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.283388 (E_RNA) where: Base-Base interactions energy: -569.537 where: short stacking energy: -242.703 Base-Backbone interact. energy: -0.852 local terms energy: -243.893868 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -76.544 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -731.875605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.875605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.386660 (E_RNA) where: Base-Base interactions energy: -501.893 where: short stacking energy: -217.206 Base-Backbone interact. energy: -0.264 local terms energy: -237.229668 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -737.236736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.236736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.538465 (E_RNA) where: Base-Base interactions energy: -517.632 where: short stacking energy: -229.361 Base-Backbone interact. energy: 1.230 local terms energy: -227.136851 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -693.201014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.201014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.581230 (E_RNA) where: Base-Base interactions energy: -481.136 where: short stacking energy: -209.256 Base-Backbone interact. energy: -0.301 local terms energy: -213.143580 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -66.304 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -667.226233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.226233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.330306 (E_RNA) where: Base-Base interactions energy: -444.138 where: short stacking energy: -191.756 Base-Backbone interact. energy: 0.372 local terms energy: -232.564146 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 9.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -600.594449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.594449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.505172 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -175.136 Base-Backbone interact. energy: 4.291 local terms energy: -195.048294 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -904.740046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.740046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.434507 (E_RNA) where: Base-Base interactions energy: -624.442 where: short stacking energy: -283.755 Base-Backbone interact. energy: -0.605 local terms energy: -280.387795 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -84.764 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -889.382887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.382887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.782068 (E_RNA) where: Base-Base interactions energy: -612.387 where: short stacking energy: -257.898 Base-Backbone interact. energy: 0.784 local terms energy: -285.178575 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -82.684 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -828.153197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.153197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.704288 (E_RNA) where: Base-Base interactions energy: -577.143 where: short stacking energy: -247.818 Base-Backbone interact. energy: -0.081 local terms energy: -258.480230 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -829.898096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.898096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.079138 (E_RNA) where: Base-Base interactions energy: -577.640 where: short stacking energy: -249.431 Base-Backbone interact. energy: 0.474 local terms energy: -258.913753 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -822.469182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.469182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.059695 (E_RNA) where: Base-Base interactions energy: -572.682 where: short stacking energy: -245.497 Base-Backbone interact. energy: -1.322 local terms energy: -256.055645 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -70.161 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -727.724778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.724778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.721660 (E_RNA) where: Base-Base interactions energy: -507.466 where: short stacking energy: -218.894 Base-Backbone interact. energy: -0.196 local terms energy: -228.059154 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -62.044 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -704.274055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.274055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.378256 (E_RNA) where: Base-Base interactions energy: -487.388 where: short stacking energy: -209.119 Base-Backbone interact. energy: -0.067 local terms energy: -223.923439 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -55.667 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -674.765775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.765775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.559153 (E_RNA) where: Base-Base interactions energy: -454.543 where: short stacking energy: -201.141 Base-Backbone interact. energy: -1.936 local terms energy: -220.079957 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -670.924692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.924692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.704591 (E_RNA) where: Base-Base interactions energy: -477.863 where: short stacking energy: -211.229 Base-Backbone interact. energy: -0.377 local terms energy: -197.464219 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -556.477386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.477386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222738 (E_RNA) where: Base-Base interactions energy: -360.054 where: short stacking energy: -149.667 Base-Backbone interact. energy: 0.562 local terms energy: -199.730629 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -909.690136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.690136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.987151 (E_RNA) where: Base-Base interactions energy: -624.579 where: short stacking energy: -269.246 Base-Backbone interact. energy: -0.089 local terms energy: -286.319288 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -85.635 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -854.739086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.739086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.423437 (E_RNA) where: Base-Base interactions energy: -586.148 where: short stacking energy: -257.811 Base-Backbone interact. energy: -0.582 local terms energy: -276.693498 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -74.763 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -875.957504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.957504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.795346 (E_RNA) where: Base-Base interactions energy: -614.647 where: short stacking energy: -264.666 Base-Backbone interact. energy: -0.135 local terms energy: -268.012962 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -82.338 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -852.386622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.386622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.911674 (E_RNA) where: Base-Base interactions energy: -599.979 where: short stacking energy: -255.007 Base-Backbone interact. energy: -0.648 local terms energy: -258.284518 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -81.126 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -807.806199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.806199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.586168 (E_RNA) where: Base-Base interactions energy: -555.159 where: short stacking energy: -233.603 Base-Backbone interact. energy: -2.695 local terms energy: -257.732441 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -70.720 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -719.250795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.250795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.518387 (E_RNA) where: Base-Base interactions energy: -503.687 where: short stacking energy: -212.423 Base-Backbone interact. energy: -0.361 local terms energy: -222.470196 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -68.039 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -713.232448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.232448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.174763 (E_RNA) where: Base-Base interactions energy: -505.912 where: short stacking energy: -218.003 Base-Backbone interact. energy: 0.297 local terms energy: -214.559424 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -640.718176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.718176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.141968 (E_RNA) where: Base-Base interactions energy: -425.928 where: short stacking energy: -189.688 Base-Backbone interact. energy: -0.186 local terms energy: -219.028141 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -60.748 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -632.439676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.439676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.983277 (E_RNA) where: Base-Base interactions energy: -415.580 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.809 local terms energy: -217.593960 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -547.806021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.806021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.020486 (E_RNA) where: Base-Base interactions energy: -366.360 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.561 local terms energy: -183.099076 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -897.011440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.011440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.655395 (E_RNA) where: Base-Base interactions energy: -622.886 where: short stacking energy: -265.077 Base-Backbone interact. energy: -1.653 local terms energy: -273.115908 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -79.884 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -858.565718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.565718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.554819 (E_RNA) where: Base-Base interactions energy: -592.655 where: short stacking energy: -248.249 Base-Backbone interact. energy: 0.093 local terms energy: -272.992714 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -78.955 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -852.332719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.332719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.434035 (E_RNA) where: Base-Base interactions energy: -597.313 where: short stacking energy: -266.524 Base-Backbone interact. energy: -1.145 local terms energy: -261.976089 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -83.967 Dist. restrs. and SS energy: 8.101 (S_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: 94 Temperature: 1.050000 Total energy: -836.537750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.537750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.136071 (E_RNA) where: Base-Base interactions energy: -587.864 where: short stacking energy: -234.774 Base-Backbone interact. energy: -0.412 local terms energy: -256.860072 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -71.724 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -823.854108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.854108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.962383 (E_RNA) where: Base-Base interactions energy: -561.868 where: short stacking energy: -252.100 Base-Backbone interact. energy: -0.048 local terms energy: -270.046412 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -83.427 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -753.996391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.996391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.756756 (E_RNA) where: Base-Base interactions energy: -515.618 where: short stacking energy: -224.059 Base-Backbone interact. energy: -0.358 local terms energy: -246.781384 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -67.858 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -728.748809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.748809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.787227 (E_RNA) where: Base-Base interactions energy: -496.941 where: short stacking energy: -218.252 Base-Backbone interact. energy: -0.187 local terms energy: -238.659223 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -70.730 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -659.967471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.967471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.395656 (E_RNA) where: Base-Base interactions energy: -432.994 where: short stacking energy: -187.684 Base-Backbone interact. energy: -0.290 local terms energy: -232.111920 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -61.817 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -625.108814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.108814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.159159 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -169.352 Base-Backbone interact. energy: -2.211 local terms energy: -192.709291 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -517.399464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.399464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.582306 (E_RNA) where: Base-Base interactions energy: -367.119 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.436 local terms energy: -160.027419 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -911.142976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.142976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.914763 (E_RNA) where: Base-Base interactions energy: -636.067 where: short stacking energy: -279.583 Base-Backbone interact. energy: -1.443 local terms energy: -274.404357 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -84.525 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -846.745339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.745339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.878685 (E_RNA) where: Base-Base interactions energy: -601.691 where: short stacking energy: -252.497 Base-Backbone interact. energy: 0.017 local terms energy: -253.204568 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -848.301453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.301453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.575016 (E_RNA) where: Base-Base interactions energy: -580.442 where: short stacking energy: -254.586 Base-Backbone interact. energy: -0.144 local terms energy: -275.989492 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -78.487 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -839.287517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.287517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.380784 (E_RNA) where: Base-Base interactions energy: -596.693 where: short stacking energy: -248.031 Base-Backbone interact. energy: -0.543 local terms energy: -250.144947 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -79.230 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -811.266217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.266217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.380894 (E_RNA) where: Base-Base interactions energy: -559.564 where: short stacking energy: -237.095 Base-Backbone interact. energy: 1.323 local terms energy: -260.140381 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -77.107 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -749.273139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.273139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.267432 (E_RNA) where: Base-Base interactions energy: -501.181 where: short stacking energy: -229.013 Base-Backbone interact. energy: -0.151 local terms energy: -254.935021 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -71.738 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -732.161970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.161970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.647185 (E_RNA) where: Base-Base interactions energy: -509.951 where: short stacking energy: -206.200 Base-Backbone interact. energy: -0.284 local terms energy: -230.412152 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. 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: -666.188669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.188669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.869570 (E_RNA) where: Base-Base interactions energy: -438.544 where: short stacking energy: -205.669 Base-Backbone interact. energy: -0.774 local terms energy: -228.551991 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -679.769229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.769229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.780748 (E_RNA) where: Base-Base interactions energy: -472.024 where: short stacking energy: -206.092 Base-Backbone interact. energy: -0.250 local terms energy: -208.506488 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -547.725760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696248 (E_RNA) where: Base-Base interactions energy: -385.555 where: short stacking energy: -161.160 Base-Backbone interact. energy: -1.167 local terms energy: -164.973963 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -894.867066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.867066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.469996 (E_RNA) where: Base-Base interactions energy: -635.993 where: short stacking energy: -276.464 Base-Backbone interact. energy: -0.755 local terms energy: -258.721850 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -82.897 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -885.573405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.573405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.959649 (E_RNA) where: Base-Base interactions energy: -622.346 where: short stacking energy: -255.665 Base-Backbone interact. energy: -0.503 local terms energy: -272.111374 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -74.848 Dist. restrs. and SS energy: 9.386 (S_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: 96 Temperature: 1.000000 Total energy: -839.043192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.043192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.426711 (E_RNA) where: Base-Base interactions energy: -581.854 where: short stacking energy: -244.893 Base-Backbone interact. energy: -0.780 local terms energy: -263.793026 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -70.896 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -841.798102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.798102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.696672 (E_RNA) where: Base-Base interactions energy: -587.811 where: short stacking energy: -250.991 Base-Backbone interact. energy: 0.365 local terms energy: -263.250425 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -83.410 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -798.270841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.270841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.641953 (E_RNA) where: Base-Base interactions energy: -554.332 where: short stacking energy: -224.598 Base-Backbone interact. energy: -0.086 local terms energy: -252.223422 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -70.794 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -771.538781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.538781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.588086 (E_RNA) where: Base-Base interactions energy: -526.979 where: short stacking energy: -236.159 Base-Backbone interact. energy: -0.196 local terms energy: -251.413478 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -83.107 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -738.291891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.291891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.389083 (E_RNA) where: Base-Base interactions energy: -498.820 where: short stacking energy: -218.078 Base-Backbone interact. energy: 0.510 local terms energy: -248.079992 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -77.481 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -715.364519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.364519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.334312 (E_RNA) where: Base-Base interactions energy: -493.381 where: short stacking energy: -217.507 Base-Backbone interact. energy: -0.451 local terms energy: -222.502681 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -662.566337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.566337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.217249 (E_RNA) where: Base-Base interactions energy: -442.349 where: short stacking energy: -181.765 Base-Backbone interact. energy: 0.816 local terms energy: -227.684739 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -598.016134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.016134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920736 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -179.556 Base-Backbone interact. energy: 0.419 local terms energy: -211.603945 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -901.433047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.433047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.784842 (E_RNA) where: Base-Base interactions energy: -628.052 where: short stacking energy: -275.625 Base-Backbone interact. energy: -0.142 local terms energy: -274.590861 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -90.719 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -867.146704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.146704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.065775 (E_RNA) where: Base-Base interactions energy: -606.239 where: short stacking energy: -255.996 Base-Backbone interact. energy: -0.570 local terms energy: -267.256105 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -75.695 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -856.868432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.868432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.579901 (E_RNA) where: Base-Base interactions energy: -593.804 where: short stacking energy: -256.893 Base-Backbone interact. energy: 1.130 local terms energy: -269.905004 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -840.792745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.792745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.216124 (E_RNA) where: Base-Base interactions energy: -575.882 where: short stacking energy: -246.273 Base-Backbone interact. energy: 0.052 local terms energy: -271.386447 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -82.031 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -801.019957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.019957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.249737 (E_RNA) where: Base-Base interactions energy: -571.909 where: short stacking energy: -240.125 Base-Backbone interact. energy: -0.173 local terms energy: -237.167726 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -728.761995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.761995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.962601 (E_RNA) where: Base-Base interactions energy: -493.345 where: short stacking energy: -215.514 Base-Backbone interact. energy: -0.656 local terms energy: -239.962320 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -74.197 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -731.521784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.521784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.714430 (E_RNA) where: Base-Base interactions energy: -502.279 where: short stacking energy: -212.048 Base-Backbone interact. energy: -1.166 local terms energy: -236.268674 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -664.765919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.765919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.862747 (E_RNA) where: Base-Base interactions energy: -450.100 where: short stacking energy: -194.632 Base-Backbone interact. energy: -1.151 local terms energy: -216.611338 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -644.298371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.298371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.266094 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -190.416 Base-Backbone interact. energy: -1.430 local terms energy: -220.983269 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -535.988554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.988554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.099923 (E_RNA) where: Base-Base interactions energy: -368.028 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.782 local terms energy: -172.290351 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -906.650298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.650298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.535243 (E_RNA) where: Base-Base interactions energy: -625.202 where: short stacking energy: -270.605 Base-Backbone interact. energy: -1.274 local terms energy: -287.058888 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -85.412 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -883.248212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.248212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.474726 (E_RNA) where: Base-Base interactions energy: -602.594 where: short stacking energy: -260.527 Base-Backbone interact. energy: -0.862 local terms energy: -281.017878 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -82.359 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -849.948151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.948151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.837659 (E_RNA) where: Base-Base interactions energy: -603.057 where: short stacking energy: -253.490 Base-Backbone interact. energy: 1.617 local terms energy: -255.397774 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -831.943937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.943937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.211830 (E_RNA) where: Base-Base interactions energy: -576.153 where: short stacking energy: -258.370 Base-Backbone interact. energy: -0.485 local terms energy: -262.574436 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -72.797 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -800.898740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.898740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.637926 (E_RNA) where: Base-Base interactions energy: -539.787 where: short stacking energy: -241.711 Base-Backbone interact. energy: 0.634 local terms energy: -268.484733 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -82.813 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -729.266759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.266759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.141108 (E_RNA) where: Base-Base interactions energy: -514.773 where: short stacking energy: -208.575 Base-Backbone interact. energy: -0.620 local terms energy: -221.748085 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 7.874 (S_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: 98 Temperature: 1.200000 Total energy: -753.504271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.504271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.152411 (E_RNA) where: Base-Base interactions energy: -512.442 where: short stacking energy: -233.325 Base-Backbone interact. energy: -0.076 local terms energy: -249.635219 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -73.891 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -692.836254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.836254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.001858 (E_RNA) where: Base-Base interactions energy: -463.441 where: short stacking energy: -205.706 Base-Backbone interact. energy: -0.250 local terms energy: -230.311235 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -640.482530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.482530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.444306 (E_RNA) where: Base-Base interactions energy: -447.610 where: short stacking energy: -185.453 Base-Backbone interact. energy: -1.103 local terms energy: -198.730688 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -529.183965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.183965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.611846 (E_RNA) where: Base-Base interactions energy: -360.637 where: short stacking energy: -146.528 Base-Backbone interact. energy: -0.906 local terms energy: -169.068509 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -903.327955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.327955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.744632 (E_RNA) where: Base-Base interactions energy: -624.130 where: short stacking energy: -275.680 Base-Backbone interact. energy: -0.170 local terms energy: -286.443895 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -46.209 tors. eta vs tors. theta energy: -83.086 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -866.221140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.221140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.990517 (E_RNA) where: Base-Base interactions energy: -602.693 where: short stacking energy: -258.253 Base-Backbone interact. energy: 0.657 local terms energy: -270.954969 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -75.998 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -869.882224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.882224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.846845 (E_RNA) where: Base-Base interactions energy: -599.854 where: short stacking energy: -256.433 Base-Backbone interact. energy: -0.051 local terms energy: -270.941863 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -81.356 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -833.654643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.654643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.356576 (E_RNA) where: Base-Base interactions energy: -598.598 where: short stacking energy: -258.964 Base-Backbone interact. energy: 1.652 local terms energy: -244.410708 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -77.894 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -835.856434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.856434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.750061 (E_RNA) where: Base-Base interactions energy: -583.894 where: short stacking energy: -237.551 Base-Backbone interact. energy: 2.089 local terms energy: -258.945548 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -78.223 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -737.065871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.065871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.603421 (E_RNA) where: Base-Base interactions energy: -508.272 where: short stacking energy: -230.612 Base-Backbone interact. energy: -1.390 local terms energy: -234.941249 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -730.178531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.178531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.364236 (E_RNA) where: Base-Base interactions energy: -508.180 where: short stacking energy: -227.425 Base-Backbone interact. energy: 0.162 local terms energy: -229.346494 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -71.212 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -679.408490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.408490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.147317 (E_RNA) where: Base-Base interactions energy: -466.558 where: short stacking energy: -207.817 Base-Backbone interact. energy: -0.099 local terms energy: -214.490509 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -639.364058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.364058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.846056 (E_RNA) where: Base-Base interactions energy: -431.371 where: short stacking energy: -174.684 Base-Backbone interact. energy: -1.708 local terms energy: -212.767286 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -533.251996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.251996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.119268 (E_RNA) where: Base-Base interactions energy: -357.748 where: short stacking energy: -143.253 Base-Backbone interact. energy: -1.304 local terms energy: -179.067139 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -877.658447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.658447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.529775 (E_RNA) where: Base-Base interactions energy: -602.720 where: short stacking energy: -258.642 Base-Backbone interact. energy: -0.082 local terms energy: -282.727089 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -84.119 Dist. restrs. and SS energy: 7.871 (S_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: 100 Temperature: 0.950000 Total energy: -890.261849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.261849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.282149 (E_RNA) where: Base-Base interactions energy: -615.885 where: short stacking energy: -251.701 Base-Backbone interact. energy: -0.594 local terms energy: -280.803384 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -82.588 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -864.983783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.983783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.982226 (E_RNA) where: Base-Base interactions energy: -591.795 where: short stacking energy: -262.001 Base-Backbone interact. energy: -0.940 local terms energy: -273.246992 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -83.965 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -831.284515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.284515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.302880 (E_RNA) where: Base-Base interactions energy: -574.676 where: short stacking energy: -259.872 Base-Backbone interact. energy: -0.559 local terms energy: -263.068303 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -78.205 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -834.622733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.622733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.358680 (E_RNA) where: Base-Base interactions energy: -579.620 where: short stacking energy: -244.857 Base-Backbone interact. energy: -1.060 local terms energy: -259.677900 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -79.603 Dist. restrs. and SS energy: 5.736 (S_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: 100 Temperature: 1.150000 Total energy: -763.056856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.056856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.656027 (E_RNA) where: Base-Base interactions energy: -529.472 where: short stacking energy: -215.921 Base-Backbone interact. energy: 2.226 local terms energy: -243.410850 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -728.706902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.706902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.331598 (E_RNA) where: Base-Base interactions energy: -492.545 where: short stacking energy: -232.455 Base-Backbone interact. energy: 0.653 local terms energy: -245.439973 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -76.732 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -733.861413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.861413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.409887 (E_RNA) where: Base-Base interactions energy: -500.508 where: short stacking energy: -221.103 Base-Backbone interact. energy: -0.281 local terms energy: -233.620829 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -75.611 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -668.588081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.588081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.689489 (E_RNA) where: Base-Base interactions energy: -469.304 where: short stacking energy: -189.808 Base-Backbone interact. energy: -2.023 local terms energy: -203.362793 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -55.151 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -552.783425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299801 (E_RNA) where: Base-Base interactions energy: -354.522 where: short stacking energy: -149.863 Base-Backbone interact. energy: -1.146 local terms energy: -197.631915 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -872.608291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.608291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.237412 (E_RNA) where: Base-Base interactions energy: -606.962 where: short stacking energy: -262.013 Base-Backbone interact. energy: 0.323 local terms energy: -272.597867 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -81.781 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -889.002858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.002858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.196350 (E_RNA) where: Base-Base interactions energy: -623.751 where: short stacking energy: -260.827 Base-Backbone interact. energy: 0.396 local terms energy: -273.841898 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -80.871 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -853.140774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.140774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.135836 (E_RNA) where: Base-Base interactions energy: -589.445 where: short stacking energy: -251.507 Base-Backbone interact. energy: -0.742 local terms energy: -264.948927 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -77.786 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -826.787685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.787685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.387267 (E_RNA) where: Base-Base interactions energy: -569.487 where: short stacking energy: -239.507 Base-Backbone interact. energy: 0.145 local terms energy: -265.044625 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -47.659 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: 7.600 (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: 101 Temperature: 1.100000 Total energy: -810.164552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.164552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.602440 (E_RNA) where: Base-Base interactions energy: -551.483 where: short stacking energy: -242.001 Base-Backbone interact. energy: -0.115 local terms energy: -265.004419 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -76.340 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -744.768174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.768174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.067266 (E_RNA) where: Base-Base interactions energy: -515.069 where: short stacking energy: -218.487 Base-Backbone interact. energy: -0.252 local terms energy: -237.746352 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -737.970388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.970388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.861270 (E_RNA) where: Base-Base interactions energy: -503.497 where: short stacking energy: -217.729 Base-Backbone interact. energy: 0.366 local terms energy: -244.730467 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -70.633 Dist. restrs. and SS energy: 9.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -742.561404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.561404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.728612 (E_RNA) where: Base-Base interactions energy: -503.445 where: short stacking energy: -217.655 Base-Backbone interact. energy: 0.444 local terms energy: -240.727167 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -69.750 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -672.680300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.680300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.747807 (E_RNA) where: Base-Base interactions energy: -446.261 where: short stacking energy: -204.295 Base-Backbone interact. energy: 0.716 local terms energy: -231.203366 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -565.494912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.494912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315257 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -157.102 Base-Backbone interact. energy: -1.072 local terms energy: -179.392801 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -887.196832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.196832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.219682 (E_RNA) where: Base-Base interactions energy: -619.374 where: short stacking energy: -259.391 Base-Backbone interact. energy: -0.669 local terms energy: -274.176267 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -83.098 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -861.917307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.917307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.544321 (E_RNA) where: Base-Base interactions energy: -598.938 where: short stacking energy: -258.789 Base-Backbone interact. energy: -0.397 local terms energy: -270.208805 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -81.124 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -855.299678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.299678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.722538 (E_RNA) where: Base-Base interactions energy: -597.509 where: short stacking energy: -256.941 Base-Backbone interact. energy: -0.737 local terms energy: -264.477308 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -80.780 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -850.810253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.810253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.491519 (E_RNA) where: Base-Base interactions energy: -601.808 where: short stacking energy: -254.987 Base-Backbone interact. energy: -0.537 local terms energy: -250.146253 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -80.083 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -811.730014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.730014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.037375 (E_RNA) where: Base-Base interactions energy: -567.342 where: short stacking energy: -242.867 Base-Backbone interact. energy: -0.619 local terms energy: -252.076194 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -71.317 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -727.987824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.987824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.294956 (E_RNA) where: Base-Base interactions energy: -487.844 where: short stacking energy: -203.287 Base-Backbone interact. energy: 0.169 local terms energy: -246.620800 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -68.775 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -741.550718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.550718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.468241 (E_RNA) where: Base-Base interactions energy: -516.008 where: short stacking energy: -230.782 Base-Backbone interact. energy: -0.413 local terms energy: -233.047125 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -720.646244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.646244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.249755 (E_RNA) where: Base-Base interactions energy: -482.161 where: short stacking energy: -205.690 Base-Backbone interact. energy: -0.756 local terms energy: -239.332723 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -665.176887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.176887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.387650 (E_RNA) where: Base-Base interactions energy: -455.084 where: short stacking energy: -198.112 Base-Backbone interact. energy: -0.762 local terms energy: -215.541833 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -560.806591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.806591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.317192 (E_RNA) where: Base-Base interactions energy: -382.597 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.768 local terms energy: -179.952245 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -904.398661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.398661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.054759 (E_RNA) where: Base-Base interactions energy: -628.274 where: short stacking energy: -279.565 Base-Backbone interact. energy: -0.906 local terms energy: -281.874535 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -85.842 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -877.537303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.537303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.135847 (E_RNA) where: Base-Base interactions energy: -606.361 where: short stacking energy: -264.018 Base-Backbone interact. energy: -1.201 local terms energy: -277.573101 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -80.317 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -860.236736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.236736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.985263 (E_RNA) where: Base-Base interactions energy: -598.759 where: short stacking energy: -257.556 Base-Backbone interact. energy: -0.129 local terms energy: -268.097132 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -81.468 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -859.860220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.860220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.922380 (E_RNA) where: Base-Base interactions energy: -573.066 where: short stacking energy: -243.570 Base-Backbone interact. energy: -0.998 local terms energy: -287.858512 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -81.736 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -799.876082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.876082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.260631 (E_RNA) where: Base-Base interactions energy: -554.962 where: short stacking energy: -229.716 Base-Backbone interact. energy: -0.883 local terms energy: -251.416011 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -748.926284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.926284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.553303 (E_RNA) where: Base-Base interactions energy: -515.539 where: short stacking energy: -227.635 Base-Backbone interact. energy: -0.322 local terms energy: -238.691884 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -65.453 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -692.754158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.754158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.992771 (E_RNA) where: Base-Base interactions energy: -475.356 where: short stacking energy: -209.057 Base-Backbone interact. energy: 2.595 local terms energy: -232.232409 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -68.419 Dist. restrs. and SS energy: 12.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -705.477941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.477941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.829522 (E_RNA) where: Base-Base interactions energy: -494.079 where: short stacking energy: -223.048 Base-Backbone interact. energy: -0.600 local terms energy: -212.150005 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -63.872 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -632.639284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.639284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.414240 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -189.168 Base-Backbone interact. energy: 0.027 local terms energy: -210.815780 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -556.259736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.259736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.755663 (E_RNA) where: Base-Base interactions energy: -360.167 where: short stacking energy: -141.779 Base-Backbone interact. energy: -0.882 local terms energy: -199.706765 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -909.300277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.300277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.609433 (E_RNA) where: Base-Base interactions energy: -629.744 where: short stacking energy: -277.306 Base-Backbone interact. energy: -0.928 local terms energy: -285.937536 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -89.105 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -879.721286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.721286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.346742 (E_RNA) where: Base-Base interactions energy: -612.471 where: short stacking energy: -269.744 Base-Backbone interact. energy: -0.276 local terms energy: -274.599499 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -84.054 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -870.642264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.642264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.391723 (E_RNA) where: Base-Base interactions energy: -602.880 where: short stacking energy: -252.479 Base-Backbone interact. energy: 1.339 local terms energy: -269.850500 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -76.420 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -831.286353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.286353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.839580 (E_RNA) where: Base-Base interactions energy: -573.538 where: short stacking energy: -243.220 Base-Backbone interact. energy: -1.298 local terms energy: -265.003299 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -78.591 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -802.535682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.535682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.837930 (E_RNA) where: Base-Base interactions energy: -553.742 where: short stacking energy: -220.984 Base-Backbone interact. energy: -1.572 local terms energy: -255.523954 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -75.285 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -768.332852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.332852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.657004 (E_RNA) where: Base-Base interactions energy: -518.605 where: short stacking energy: -228.297 Base-Backbone interact. energy: -0.290 local terms energy: -252.762053 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -694.486824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.486824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.756842 (E_RNA) where: Base-Base interactions energy: -476.939 where: short stacking energy: -196.960 Base-Backbone interact. energy: -1.105 local terms energy: -228.712780 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: 12.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -650.356121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.356121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.900840 (E_RNA) where: Base-Base interactions energy: -450.752 where: short stacking energy: -198.506 Base-Backbone interact. energy: 0.282 local terms energy: -202.430555 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -626.470893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.470893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.696499 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -180.951 Base-Backbone interact. energy: 3.635 local terms energy: -193.278062 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -570.978760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.978760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.459726 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -164.220 Base-Backbone interact. energy: 2.156 local terms energy: -188.337978 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -913.780768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.780768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.408733 (E_RNA) where: Base-Base interactions energy: -633.020 where: short stacking energy: -265.189 Base-Backbone interact. energy: 0.413 local terms energy: -287.801156 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -86.206 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -881.583531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.583531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.160592 (E_RNA) where: Base-Base interactions energy: -608.929 where: short stacking energy: -269.077 Base-Backbone interact. energy: -1.021 local terms energy: -280.210336 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -82.146 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -882.137571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.137571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.703575 (E_RNA) where: Base-Base interactions energy: -612.603 where: short stacking energy: -284.840 Base-Backbone interact. energy: -1.175 local terms energy: -269.925847 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -86.943 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -830.996290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.996290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.316290 (E_RNA) where: Base-Base interactions energy: -576.237 where: short stacking energy: -254.614 Base-Backbone interact. energy: -1.456 local terms energy: -260.623187 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -80.365 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -818.542416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.542416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.852689 (E_RNA) where: Base-Base interactions energy: -576.314 where: short stacking energy: -241.622 Base-Backbone interact. energy: -1.459 local terms energy: -246.079660 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -73.933 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -720.973242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.973242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.923429 (E_RNA) where: Base-Base interactions energy: -492.281 where: short stacking energy: -212.634 Base-Backbone interact. energy: -0.351 local terms energy: -236.290634 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -754.640344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.640344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.215664 (E_RNA) where: Base-Base interactions energy: -513.863 where: short stacking energy: -221.864 Base-Backbone interact. energy: 0.704 local terms energy: -249.056672 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -669.539857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.539857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.252543 (E_RNA) where: Base-Base interactions energy: -459.137 where: short stacking energy: -205.714 Base-Backbone interact. energy: -0.591 local terms energy: -211.525349 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -638.572204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.572204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.298142 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -185.146 Base-Backbone interact. energy: -1.383 local terms energy: -204.206035 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -588.849906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482593 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -158.630 Base-Backbone interact. energy: 3.298 local terms energy: -205.905041 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -889.154410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.154410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.770094 (E_RNA) where: Base-Base interactions energy: -618.856 where: short stacking energy: -265.557 Base-Backbone interact. energy: -0.102 local terms energy: -277.811512 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -86.460 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -903.223387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.223387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.082385 (E_RNA) where: Base-Base interactions energy: -617.691 where: short stacking energy: -263.486 Base-Backbone interact. energy: -0.554 local terms energy: -291.837315 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -49.126 tors. eta vs tors. theta energy: -80.667 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -863.703690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.703690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.045983 (E_RNA) where: Base-Base interactions energy: -589.290 where: short stacking energy: -260.659 Base-Backbone interact. energy: -0.227 local terms energy: -275.528498 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -79.432 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -822.461477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.461477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.770842 (E_RNA) where: Base-Base interactions energy: -565.414 where: short stacking energy: -245.341 Base-Backbone interact. energy: -0.929 local terms energy: -264.427937 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -78.782 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -807.687018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.687018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.495279 (E_RNA) where: Base-Base interactions energy: -549.853 where: short stacking energy: -237.618 Base-Backbone interact. energy: -0.543 local terms energy: -265.099740 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -81.974 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -707.375007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.375007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.424817 (E_RNA) where: Base-Base interactions energy: -493.322 where: short stacking energy: -208.903 Base-Backbone interact. energy: 0.541 local terms energy: -221.644090 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -737.999422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.999422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.012973 (E_RNA) where: Base-Base interactions energy: -511.747 where: short stacking energy: -203.972 Base-Backbone interact. energy: -0.103 local terms energy: -234.162836 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -678.332803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.332803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.620361 (E_RNA) where: Base-Base interactions energy: -462.368 where: short stacking energy: -202.598 Base-Backbone interact. energy: 2.432 local terms energy: -219.684530 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -656.931340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.931340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.648861 (E_RNA) where: Base-Base interactions energy: -447.653 where: short stacking energy: -199.687 Base-Backbone interact. energy: 1.498 local terms energy: -211.493563 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -60.971 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -573.982755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.416547 (E_RNA) where: Base-Base interactions energy: -397.238 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.906 local terms energy: -181.272365 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -889.961350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.961350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.195012 (E_RNA) where: Base-Base interactions energy: -628.073 where: short stacking energy: -272.146 Base-Backbone interact. energy: -0.947 local terms energy: -269.174631 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -84.987 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -904.595294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.595294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.248909 (E_RNA) where: Base-Base interactions energy: -637.936 where: short stacking energy: -273.510 Base-Backbone interact. energy: 0.977 local terms energy: -275.289294 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -83.285 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -877.084542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.084542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.624319 (E_RNA) where: Base-Base interactions energy: -602.453 where: short stacking energy: -261.679 Base-Backbone interact. energy: 0.492 local terms energy: -275.663436 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -81.854 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -836.392439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.392439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.117202 (E_RNA) where: Base-Base interactions energy: -588.124 where: short stacking energy: -254.089 Base-Backbone interact. energy: 1.265 local terms energy: -256.257951 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -76.384 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -811.641672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.641672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.224604 (E_RNA) where: Base-Base interactions energy: -578.060 where: short stacking energy: -248.127 Base-Backbone interact. energy: -0.813 local terms energy: -242.351421 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -71.550 Dist. restrs. and SS energy: 9.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -741.420393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.420393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.214663 (E_RNA) where: Base-Base interactions energy: -506.971 where: short stacking energy: -207.520 Base-Backbone interact. energy: -0.636 local terms energy: -242.608073 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -735.969970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.969970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.896313 (E_RNA) where: Base-Base interactions energy: -501.932 where: short stacking energy: -204.607 Base-Backbone interact. energy: -0.853 local terms energy: -243.112021 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -706.613074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.613074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.681124 (E_RNA) where: Base-Base interactions energy: -475.957 where: short stacking energy: -202.896 Base-Backbone interact. energy: 0.722 local terms energy: -233.445931 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -676.102229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.102229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.426594 (E_RNA) where: Base-Base interactions energy: -461.036 where: short stacking energy: -187.026 Base-Backbone interact. energy: -0.993 local terms energy: -215.396895 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -565.603191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.603191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493334 (E_RNA) where: Base-Base interactions energy: -384.482 where: short stacking energy: -149.230 Base-Backbone interact. energy: 0.185 local terms energy: -183.196262 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -897.281827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.281827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.628527 (E_RNA) where: Base-Base interactions energy: -616.067 where: short stacking energy: -275.181 Base-Backbone interact. energy: 1.456 local terms energy: -289.017628 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -85.814 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -907.973487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.973487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.095752 (E_RNA) where: Base-Base interactions energy: -635.323 where: short stacking energy: -259.727 Base-Backbone interact. energy: 0.261 local terms energy: -280.033068 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -85.307 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -839.562586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.562586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.485894 (E_RNA) where: Base-Base interactions energy: -577.837 where: short stacking energy: -239.225 Base-Backbone interact. energy: -1.741 local terms energy: -265.908152 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -77.011 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -854.608854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.608854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.771212 (E_RNA) where: Base-Base interactions energy: -591.209 where: short stacking energy: -259.340 Base-Backbone interact. energy: -1.215 local terms energy: -263.347041 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -82.862 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -801.202567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.202567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.817155 (E_RNA) where: Base-Base interactions energy: -555.948 where: short stacking energy: -229.089 Base-Backbone interact. energy: -0.064 local terms energy: -253.805627 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -71.478 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -727.317675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.317675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.002851 (E_RNA) where: Base-Base interactions energy: -498.116 where: short stacking energy: -205.421 Base-Backbone interact. energy: -1.241 local terms energy: -235.645179 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -67.920 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -722.974258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.974258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.170788 (E_RNA) where: Base-Base interactions energy: -488.800 where: short stacking energy: -220.977 Base-Backbone interact. energy: -0.209 local terms energy: -235.161410 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -67.250 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -693.008465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.008465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.176454 (E_RNA) where: Base-Base interactions energy: -473.557 where: short stacking energy: -206.431 Base-Backbone interact. energy: 1.142 local terms energy: -221.761327 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -651.021954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.021954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.928781 (E_RNA) where: Base-Base interactions energy: -456.347 where: short stacking energy: -193.346 Base-Backbone interact. energy: -0.737 local terms energy: -195.844871 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -54.097 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -563.771205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.771205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.338714 (E_RNA) where: Base-Base interactions energy: -371.618 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.774 local terms energy: -194.947162 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -887.176827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.176827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.541861 (E_RNA) where: Base-Base interactions energy: -625.252 where: short stacking energy: -271.377 Base-Backbone interact. energy: -0.583 local terms energy: -269.706938 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -57.617 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -878.277997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.277997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.530540 (E_RNA) where: Base-Base interactions energy: -617.284 where: short stacking energy: -254.939 Base-Backbone interact. energy: -1.416 local terms energy: -266.829985 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -81.885 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -883.409786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.409786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.312529 (E_RNA) where: Base-Base interactions energy: -627.250 where: short stacking energy: -265.445 Base-Backbone interact. energy: 0.276 local terms energy: -265.337903 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -84.853 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -863.751865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.751865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.935481 (E_RNA) where: Base-Base interactions energy: -597.492 where: short stacking energy: -271.249 Base-Backbone interact. energy: -0.341 local terms energy: -267.101960 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -45.419 tors. eta vs tors. theta energy: -83.980 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -815.956755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.956755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.615000 (E_RNA) where: Base-Base interactions energy: -576.718 where: short stacking energy: -247.616 Base-Backbone interact. energy: -0.977 local terms energy: -242.919905 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -75.469 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -752.974411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.974411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.422158 (E_RNA) where: Base-Base interactions energy: -516.237 where: short stacking energy: -207.784 Base-Backbone interact. energy: -0.083 local terms energy: -238.102568 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -61.834 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -720.372897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.372897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.553578 (E_RNA) where: Base-Base interactions energy: -486.651 where: short stacking energy: -205.027 Base-Backbone interact. energy: -0.514 local terms energy: -240.389144 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -674.323548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.323548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.792057 (E_RNA) where: Base-Base interactions energy: -448.440 where: short stacking energy: -180.847 Base-Backbone interact. energy: -1.186 local terms energy: -226.165454 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -53.290 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -647.744636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.744636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.597656 (E_RNA) where: Base-Base interactions energy: -449.838 where: short stacking energy: -191.036 Base-Backbone interact. energy: 0.023 local terms energy: -203.783396 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -58.483 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -551.468882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.468882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.537201 (E_RNA) where: Base-Base interactions energy: -368.322 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.882 local terms energy: -186.333351 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -888.962478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.962478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.908239 (E_RNA) where: Base-Base interactions energy: -605.145 where: short stacking energy: -267.382 Base-Backbone interact. energy: 0.532 local terms energy: -292.294469 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -88.247 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -884.018899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.018899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.681514 (E_RNA) where: Base-Base interactions energy: -620.201 where: short stacking energy: -268.253 Base-Backbone interact. energy: -0.561 local terms energy: -269.920094 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -81.585 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -891.705429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.705429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.888739 (E_RNA) where: Base-Base interactions energy: -620.610 where: short stacking energy: -266.777 Base-Backbone interact. energy: -0.965 local terms energy: -271.313699 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -85.508 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -837.678915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.678915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.591216 (E_RNA) where: Base-Base interactions energy: -576.948 where: short stacking energy: -248.598 Base-Backbone interact. energy: -0.249 local terms energy: -268.393796 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -87.085 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -770.277042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.277042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.058449 (E_RNA) where: Base-Base interactions energy: -521.291 where: short stacking energy: -220.124 Base-Backbone interact. energy: -0.678 local terms energy: -250.089682 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -71.229 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -812.210897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.210897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.920152 (E_RNA) where: Base-Base interactions energy: -584.300 where: short stacking energy: -242.329 Base-Backbone interact. energy: -1.600 local terms energy: -235.019911 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -69.309 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -717.895109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.895109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.475687 (E_RNA) where: Base-Base interactions energy: -493.733 where: short stacking energy: -220.108 Base-Backbone interact. energy: -0.216 local terms energy: -232.527141 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -64.556 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -696.614449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.614449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.128543 (E_RNA) where: Base-Base interactions energy: -486.249 where: short stacking energy: -209.803 Base-Backbone interact. energy: -0.402 local terms energy: -212.477270 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -66.748 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -578.384968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919570 (E_RNA) where: Base-Base interactions energy: -397.533 where: short stacking energy: -166.202 Base-Backbone interact. energy: 1.053 local terms energy: -187.439543 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -669.189211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.189211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.029320 (E_RNA) where: Base-Base interactions energy: -464.353 where: short stacking energy: -186.332 Base-Backbone interact. energy: 0.263 local terms energy: -209.940073 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -885.043064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.043064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.742516 (E_RNA) where: Base-Base interactions energy: -621.945 where: short stacking energy: -262.208 Base-Backbone interact. energy: -0.229 local terms energy: -269.568537 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -79.406 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -886.514554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.514554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.680444 (E_RNA) where: Base-Base interactions energy: -619.773 where: short stacking energy: -253.341 Base-Backbone interact. energy: -1.641 local terms energy: -266.266355 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -78.961 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -880.294060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.294060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.409242 (E_RNA) where: Base-Base interactions energy: -597.058 where: short stacking energy: -269.158 Base-Backbone interact. energy: -0.249 local terms energy: -290.102755 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -61.290 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -88.049 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -833.575498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.575498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.077027 (E_RNA) where: Base-Base interactions energy: -579.641 where: short stacking energy: -241.030 Base-Backbone interact. energy: -0.166 local terms energy: -262.269876 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -77.224 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -797.357728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.357728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.295644 (E_RNA) where: Base-Base interactions energy: -545.614 where: short stacking energy: -248.295 Base-Backbone interact. energy: -0.449 local terms energy: -252.233163 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -78.914 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -780.506342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.506342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.546795 (E_RNA) where: Base-Base interactions energy: -552.790 where: short stacking energy: -223.575 Base-Backbone interact. energy: -0.473 local terms energy: -234.283821 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -694.909053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.909053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.868100 (E_RNA) where: Base-Base interactions energy: -478.155 where: short stacking energy: -200.066 Base-Backbone interact. energy: -1.007 local terms energy: -223.705942 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -737.102307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.102307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.648405 (E_RNA) where: Base-Base interactions energy: -502.648 where: short stacking energy: -206.119 Base-Backbone interact. energy: -0.890 local terms energy: -235.110997 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -61.716 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -579.706287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.771613 (E_RNA) where: Base-Base interactions energy: -386.539 where: short stacking energy: -155.007 Base-Backbone interact. energy: -1.096 local terms energy: -200.136027 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -659.939669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.939669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.787052 (E_RNA) where: Base-Base interactions energy: -460.457 where: short stacking energy: -190.017 Base-Backbone interact. energy: -1.479 local terms energy: -203.851276 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -909.647026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.647026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.243187 (E_RNA) where: Base-Base interactions energy: -634.977 where: short stacking energy: -259.779 Base-Backbone interact. energy: -0.714 local terms energy: -275.552653 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -81.278 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -879.804120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.804120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.769918 (E_RNA) where: Base-Base interactions energy: -618.883 where: short stacking energy: -278.533 Base-Backbone interact. energy: -0.766 local terms energy: -267.120910 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -79.400 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -866.718198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.718198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.093469 (E_RNA) where: Base-Base interactions energy: -600.353 where: short stacking energy: -263.452 Base-Backbone interact. energy: 0.450 local terms energy: -274.190048 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -83.628 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -844.661093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.661093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.046700 (E_RNA) where: Base-Base interactions energy: -586.032 where: short stacking energy: -255.214 Base-Backbone interact. energy: 2.009 local terms energy: -268.024272 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -86.480 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -802.589770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.589770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.552581 (E_RNA) where: Base-Base interactions energy: -546.686 where: short stacking energy: -247.877 Base-Backbone interact. energy: -0.818 local terms energy: -256.049040 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -76.472 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -776.360412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.360412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.538200 (E_RNA) where: Base-Base interactions energy: -540.888 where: short stacking energy: -233.118 Base-Backbone interact. energy: -0.278 local terms energy: -244.372100 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -760.320611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.320611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.396641 (E_RNA) where: Base-Base interactions energy: -518.262 where: short stacking energy: -234.081 Base-Backbone interact. energy: -0.270 local terms energy: -242.864714 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -73.859 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -691.816679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.816679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.744974 (E_RNA) where: Base-Base interactions energy: -479.312 where: short stacking energy: -202.196 Base-Backbone interact. energy: -0.748 local terms energy: -219.684417 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -682.746792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.746792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.651653 (E_RNA) where: Base-Base interactions energy: -481.809 where: short stacking energy: -187.978 Base-Backbone interact. energy: 1.926 local terms energy: -211.768344 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -56.366 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -559.824320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.824320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.918980 (E_RNA) where: Base-Base interactions energy: -372.546 where: short stacking energy: -155.175 Base-Backbone interact. energy: 0.143 local terms energy: -192.516156 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -925.406376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.406376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.043076 (E_RNA) where: Base-Base interactions energy: -646.491 where: short stacking energy: -277.186 Base-Backbone interact. energy: -1.035 local terms energy: -278.517347 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -82.870 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -871.175989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.175989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.486715 (E_RNA) where: Base-Base interactions energy: -618.350 where: short stacking energy: -260.183 Base-Backbone interact. energy: -0.085 local terms energy: -260.051872 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -85.965 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -874.204665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.204665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.502190 (E_RNA) where: Base-Base interactions energy: -596.500 where: short stacking energy: -243.550 Base-Backbone interact. energy: -1.006 local terms energy: -282.995794 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -60.035 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -83.304 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. 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: -840.719401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.719401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.467572 (E_RNA) where: Base-Base interactions energy: -579.552 where: short stacking energy: -248.672 Base-Backbone interact. energy: -1.494 local terms energy: -266.421841 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -82.616 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -792.560674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.560674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.998720 (E_RNA) where: Base-Base interactions energy: -511.259 where: short stacking energy: -232.187 Base-Backbone interact. energy: -0.643 local terms energy: -282.096920 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -75.623 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -781.775163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.775163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.848877 (E_RNA) where: Base-Base interactions energy: -542.853 where: short stacking energy: -223.373 Base-Backbone interact. energy: -0.458 local terms energy: -247.538556 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -71.977 Dist. restrs. and SS energy: 9.074 (S_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: 113 Temperature: 1.200000 Total energy: -747.776754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.776754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.077048 (E_RNA) where: Base-Base interactions energy: -499.067 where: short stacking energy: -216.225 Base-Backbone interact. energy: 0.155 local terms energy: -251.165049 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -716.217024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.217024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.907012 (E_RNA) where: Base-Base interactions energy: -488.847 where: short stacking energy: -202.437 Base-Backbone interact. energy: -0.175 local terms energy: -235.884630 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -716.512601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.512601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.345924 (E_RNA) where: Base-Base interactions energy: -488.114 where: short stacking energy: -202.067 Base-Backbone interact. energy: -0.101 local terms energy: -237.130330 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -543.946849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.946849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.279602 (E_RNA) where: Base-Base interactions energy: -367.481 where: short stacking energy: -149.929 Base-Backbone interact. energy: -1.207 local terms energy: -181.591771 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -913.692517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.692517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.520421 (E_RNA) where: Base-Base interactions energy: -638.717 where: short stacking energy: -265.338 Base-Backbone interact. energy: -0.694 local terms energy: -275.109312 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -80.257 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -883.681324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.681324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.200188 (E_RNA) where: Base-Base interactions energy: -625.548 where: short stacking energy: -263.205 Base-Backbone interact. energy: -0.221 local terms energy: -265.431132 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -83.363 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -864.950757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.950757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.233195 (E_RNA) where: Base-Base interactions energy: -605.054 where: short stacking energy: -267.613 Base-Backbone interact. energy: -0.153 local terms energy: -267.025846 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -81.122 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -842.000383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.000383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.417529 (E_RNA) where: Base-Base interactions energy: -585.135 where: short stacking energy: -249.688 Base-Backbone interact. energy: -0.110 local terms energy: -265.172545 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -79.427 Dist. restrs. and SS energy: 8.417 (S_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: 114 Temperature: 1.100000 Total energy: -792.316927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.316927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.711067 (E_RNA) where: Base-Base interactions energy: -548.829 where: short stacking energy: -230.901 Base-Backbone interact. energy: 1.448 local terms energy: -251.330563 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -72.930 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -758.348345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.348345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.604609 (E_RNA) where: Base-Base interactions energy: -511.904 where: short stacking energy: -236.073 Base-Backbone interact. energy: -0.752 local terms energy: -246.948164 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -728.746497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.746497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.723963 (E_RNA) where: Base-Base interactions energy: -517.059 where: short stacking energy: -225.227 Base-Backbone interact. energy: 0.115 local terms energy: -219.780089 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -700.277478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.277478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.126578 (E_RNA) where: Base-Base interactions energy: -476.640 where: short stacking energy: -211.959 Base-Backbone interact. energy: -0.844 local terms energy: -223.642334 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -66.300 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -646.731133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.731133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.643819 (E_RNA) where: Base-Base interactions energy: -448.587 where: short stacking energy: -183.240 Base-Backbone interact. energy: -1.699 local terms energy: -198.358046 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -553.771588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.771588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285664 (E_RNA) where: Base-Base interactions energy: -356.358 where: short stacking energy: -161.019 Base-Backbone interact. energy: 1.949 local terms energy: -206.877333 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -900.688091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.688091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.054450 (E_RNA) where: Base-Base interactions energy: -626.743 where: short stacking energy: -264.866 Base-Backbone interact. energy: -1.301 local terms energy: -274.010156 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -83.192 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -868.899151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.899151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.218171 (E_RNA) where: Base-Base interactions energy: -604.946 where: short stacking energy: -257.409 Base-Backbone interact. energy: -0.191 local terms energy: -271.081290 where: bonds (distance) C4'-P energy: -58.124 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -78.443 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -854.246095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.246095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.273083 (E_RNA) where: Base-Base interactions energy: -580.226 where: short stacking energy: -241.986 Base-Backbone interact. energy: -0.859 local terms energy: -278.188652 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -47.787 tors. eta vs tors. theta energy: -83.253 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -840.390250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.390250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.939786 (E_RNA) where: Base-Base interactions energy: -582.214 where: short stacking energy: -246.285 Base-Backbone interact. energy: -0.513 local terms energy: -264.212433 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -80.601 Dist. restrs. and SS energy: 6.550 (S_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: 115 Temperature: 1.100000 Total energy: -809.253220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.253220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.965827 (E_RNA) where: Base-Base interactions energy: -558.902 where: short stacking energy: -230.406 Base-Backbone interact. energy: -1.719 local terms energy: -255.345414 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -75.811 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -751.934267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.934267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.541839 (E_RNA) where: Base-Base interactions energy: -509.190 where: short stacking energy: -234.082 Base-Backbone interact. energy: -1.417 local terms energy: -246.935595 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -83.489 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -722.657919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.657919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.578156 (E_RNA) where: Base-Base interactions energy: -500.999 where: short stacking energy: -221.037 Base-Backbone interact. energy: -0.412 local terms energy: -223.166341 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -684.787133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.787133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.932590 (E_RNA) where: Base-Base interactions energy: -469.833 where: short stacking energy: -199.532 Base-Backbone interact. energy: -0.208 local terms energy: -215.891779 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -649.607650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.607650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.958911 (E_RNA) where: Base-Base interactions energy: -450.537 where: short stacking energy: -168.934 Base-Backbone interact. energy: -1.578 local terms energy: -203.843086 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -592.523032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.642771 (E_RNA) where: Base-Base interactions energy: -407.053 where: short stacking energy: -169.775 Base-Backbone interact. energy: 0.014 local terms energy: -189.603611 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -909.346082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.346082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.325736 (E_RNA) where: Base-Base interactions energy: -627.539 where: short stacking energy: -269.028 Base-Backbone interact. energy: -0.001 local terms energy: -284.785122 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -78.197 Dist. restrs. and SS energy: 2.980 (S_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: 116 Temperature: 0.950000 Total energy: -875.143909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.143909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.223872 (E_RNA) where: Base-Base interactions energy: -613.481 where: short stacking energy: -260.486 Base-Backbone interact. energy: 0.116 local terms energy: -270.859190 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -81.810 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -858.886995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.886995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.246852 (E_RNA) where: Base-Base interactions energy: -588.593 where: short stacking energy: -249.272 Base-Backbone interact. energy: 0.289 local terms energy: -277.942846 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -84.048 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -847.195860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.195860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.216782 (E_RNA) where: Base-Base interactions energy: -602.044 where: short stacking energy: -266.783 Base-Backbone interact. energy: -0.202 local terms energy: -252.970923 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -78.983 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -802.309893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.309893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.418835 (E_RNA) where: Base-Base interactions energy: -564.982 where: short stacking energy: -235.637 Base-Backbone interact. energy: -1.105 local terms energy: -245.332077 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -74.987 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -743.257012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.257012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.163942 (E_RNA) where: Base-Base interactions energy: -511.353 where: short stacking energy: -222.727 Base-Backbone interact. energy: -0.319 local terms energy: -240.492372 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -678.860781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.860781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.820605 (E_RNA) where: Base-Base interactions energy: -444.071 where: short stacking energy: -202.995 Base-Backbone interact. energy: -1.898 local terms energy: -234.851297 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -691.169396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.169396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.628890 (E_RNA) where: Base-Base interactions energy: -468.696 where: short stacking energy: -216.036 Base-Backbone interact. energy: 0.723 local terms energy: -225.656438 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -67.462 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -637.846914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.846914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.795940 (E_RNA) where: Base-Base interactions energy: -456.831 where: short stacking energy: -184.745 Base-Backbone interact. energy: -0.563 local terms energy: -185.401304 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -594.551959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318201 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -156.324 Base-Backbone interact. energy: -2.341 local terms energy: -195.860012 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -922.635238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.635238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.253219 (E_RNA) where: Base-Base interactions energy: -648.360 where: short stacking energy: -275.869 Base-Backbone interact. energy: -1.308 local terms energy: -274.584583 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -86.222 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -887.688125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.688125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.709166 (E_RNA) where: Base-Base interactions energy: -622.696 where: short stacking energy: -280.998 Base-Backbone interact. energy: -0.131 local terms energy: -271.881587 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -82.371 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -853.169253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.169253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.986497 (E_RNA) where: Base-Base interactions energy: -593.947 where: short stacking energy: -256.524 Base-Backbone interact. energy: 4.635 local terms energy: -270.673956 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -87.949 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -836.503787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.503787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.757624 (E_RNA) where: Base-Base interactions energy: -589.405 where: short stacking energy: -246.759 Base-Backbone interact. energy: -1.150 local terms energy: -254.202301 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -78.109 Dist. restrs. and SS energy: 8.254 (S_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: 117 Temperature: 1.100000 Total energy: -802.281982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.281982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.830411 (E_RNA) where: Base-Base interactions energy: -556.540 where: short stacking energy: -223.689 Base-Backbone interact. energy: -0.051 local terms energy: -253.238533 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -67.314 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -784.772101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.772101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.462001 (E_RNA) where: Base-Base interactions energy: -552.701 where: short stacking energy: -237.266 Base-Backbone interact. energy: 1.360 local terms energy: -241.121319 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -73.075 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -680.422543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.422543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.144252 (E_RNA) where: Base-Base interactions energy: -473.120 where: short stacking energy: -198.730 Base-Backbone interact. energy: -0.412 local terms energy: -213.612062 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 6.722 (S_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: 117 Temperature: 1.250000 Total energy: -675.963389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.963389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.139964 (E_RNA) where: Base-Base interactions energy: -463.651 where: short stacking energy: -196.706 Base-Backbone interact. energy: -0.212 local terms energy: -214.277383 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -661.742498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.742498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.342096 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -195.831 Base-Backbone interact. energy: -0.404 local terms energy: -224.159015 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -618.720612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.720612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.715601 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -182.147 Base-Backbone interact. energy: 0.181 local terms energy: -197.319270 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -907.252794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.252794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.602752 (E_RNA) where: Base-Base interactions energy: -627.080 where: short stacking energy: -268.683 Base-Backbone interact. energy: -1.170 local terms energy: -280.353509 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -58.949 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -84.145 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -867.660249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.660249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.757510 (E_RNA) where: Base-Base interactions energy: -603.481 where: short stacking energy: -258.997 Base-Backbone interact. energy: -0.287 local terms energy: -270.989412 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -82.497 Dist. restrs. and SS energy: 7.097 (S_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: 118 Temperature: 1.000000 Total energy: -883.898050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.898050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.841535 (E_RNA) where: Base-Base interactions energy: -615.105 where: short stacking energy: -280.310 Base-Backbone interact. energy: -1.757 local terms energy: -274.979285 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -86.193 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -833.831646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.831646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.143884 (E_RNA) where: Base-Base interactions energy: -586.949 where: short stacking energy: -233.695 Base-Backbone interact. energy: -0.365 local terms energy: -253.829734 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -71.288 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -791.294915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.294915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.251863 (E_RNA) where: Base-Base interactions energy: -553.598 where: short stacking energy: -217.070 Base-Backbone interact. energy: -1.276 local terms energy: -244.377445 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -68.968 Dist. restrs. and SS energy: 7.957 (S_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: 118 Temperature: 1.150000 Total energy: -794.612107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.612107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.085091 (E_RNA) where: Base-Base interactions energy: -556.078 where: short stacking energy: -227.900 Base-Backbone interact. energy: 1.824 local terms energy: -248.831192 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: 8.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -728.170607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.170607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.737602 (E_RNA) where: Base-Base interactions energy: -506.353 where: short stacking energy: -186.590 Base-Backbone interact. energy: -0.792 local terms energy: -222.592461 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -726.834809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.834809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.347409 (E_RNA) where: Base-Base interactions energy: -517.148 where: short stacking energy: -219.151 Base-Backbone interact. energy: -0.678 local terms energy: -214.521442 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -65.604 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -622.917275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.917275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.898062 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.617 local terms energy: -190.167409 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -645.730490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.730490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.333426 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -180.548 Base-Backbone interact. energy: -0.674 local terms energy: -228.154205 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -903.472273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.472273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.492269 (E_RNA) where: Base-Base interactions energy: -627.758 where: short stacking energy: -269.668 Base-Backbone interact. energy: -0.570 local terms energy: -276.164240 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -80.776 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -883.087976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.087976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.198637 (E_RNA) where: Base-Base interactions energy: -624.035 where: short stacking energy: -266.400 Base-Backbone interact. energy: -0.655 local terms energy: -265.508479 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -86.605 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -859.885195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.885195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.013082 (E_RNA) where: Base-Base interactions energy: -592.997 where: short stacking energy: -263.289 Base-Backbone interact. energy: -0.139 local terms energy: -274.876775 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -82.979 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -846.868170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.868170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.840655 (E_RNA) where: Base-Base interactions energy: -587.655 where: short stacking energy: -244.195 Base-Backbone interact. energy: -1.226 local terms energy: -264.959444 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -81.770 Dist. restrs. and SS energy: 6.972 (S_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: 119 Temperature: 1.100000 Total energy: -798.194480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.194480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.885605 (E_RNA) where: Base-Base interactions energy: -557.013 where: short stacking energy: -231.384 Base-Backbone interact. energy: -0.365 local terms energy: -249.507434 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: 8.691 (S_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: 119 Temperature: 1.150000 Total energy: -767.321710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.321710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.948295 (E_RNA) where: Base-Base interactions energy: -538.302 where: short stacking energy: -232.147 Base-Backbone interact. energy: -0.246 local terms energy: -233.399885 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -729.926730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.926730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.994450 (E_RNA) where: Base-Base interactions energy: -494.698 where: short stacking energy: -230.608 Base-Backbone interact. energy: -0.520 local terms energy: -235.775862 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -74.846 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -711.397466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.397466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.954632 (E_RNA) where: Base-Base interactions energy: -480.562 where: short stacking energy: -199.574 Base-Backbone interact. energy: 2.614 local terms energy: -241.006549 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -682.181240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.181240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.228366 (E_RNA) where: Base-Base interactions energy: -475.574 where: short stacking energy: -190.899 Base-Backbone interact. energy: -1.546 local terms energy: -210.108791 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -634.113029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.113029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.783609 (E_RNA) where: Base-Base interactions energy: -437.262 where: short stacking energy: -175.367 Base-Backbone interact. energy: -1.156 local terms energy: -201.365895 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -922.803853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.803853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.351241 (E_RNA) where: Base-Base interactions energy: -653.414 where: short stacking energy: -279.638 Base-Backbone interact. energy: 0.425 local terms energy: -270.362292 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -82.915 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -891.945717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.945717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.635885 (E_RNA) where: Base-Base interactions energy: -615.291 where: short stacking energy: -263.469 Base-Backbone interact. energy: -1.038 local terms energy: -282.306587 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -60.420 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -81.281 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -848.963141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.963141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.754288 (E_RNA) where: Base-Base interactions energy: -595.956 where: short stacking energy: -250.830 Base-Backbone interact. energy: -0.081 local terms energy: -259.717384 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -78.926 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -834.803983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.803983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.824926 (E_RNA) where: Base-Base interactions energy: -590.022 where: short stacking energy: -260.941 Base-Backbone interact. energy: -0.026 local terms energy: -251.777531 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -80.290 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -797.541167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.541167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.977975 (E_RNA) where: Base-Base interactions energy: -554.289 where: short stacking energy: -240.172 Base-Backbone interact. energy: -0.757 local terms energy: -250.931924 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -81.140 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -762.884259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.884259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.138869 (E_RNA) where: Base-Base interactions energy: -531.805 where: short stacking energy: -216.820 Base-Backbone interact. energy: -0.439 local terms energy: -234.895005 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -744.572358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.572358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.881969 (E_RNA) where: Base-Base interactions energy: -514.309 where: short stacking energy: -212.033 Base-Backbone interact. energy: -0.328 local terms energy: -236.244467 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -67.972 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -719.908141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.908141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.178636 (E_RNA) where: Base-Base interactions energy: -491.962 where: short stacking energy: -221.327 Base-Backbone interact. energy: 0.613 local terms energy: -230.830457 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -70.807 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -643.486835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.486835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.742174 (E_RNA) where: Base-Base interactions energy: -449.653 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.813 local terms energy: -196.276196 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -606.700985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.700985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.855697 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -181.250 Base-Backbone interact. energy: -0.200 local terms energy: -188.761787 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -54.286 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -906.377693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.377693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.104102 (E_RNA) where: Base-Base interactions energy: -623.874 where: short stacking energy: -273.800 Base-Backbone interact. energy: -0.489 local terms energy: -282.741026 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -81.780 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -856.995786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.995786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.646798 (E_RNA) where: Base-Base interactions energy: -609.469 where: short stacking energy: -267.485 Base-Backbone interact. energy: 0.843 local terms energy: -256.020979 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -80.206 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -882.136378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.136378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.163629 (E_RNA) where: Base-Base interactions energy: -626.458 where: short stacking energy: -263.590 Base-Backbone interact. energy: 1.332 local terms energy: -265.037077 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -84.722 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -838.212986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.212986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.782980 (E_RNA) where: Base-Base interactions energy: -588.169 where: short stacking energy: -255.892 Base-Backbone interact. energy: 0.074 local terms energy: -256.687132 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -79.952 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -794.684745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.684745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.344394 (E_RNA) where: Base-Base interactions energy: -548.501 where: short stacking energy: -223.456 Base-Backbone interact. energy: -0.285 local terms energy: -252.558544 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: 6.660 (S_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: 121 Temperature: 1.150000 Total energy: -762.446972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.446972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.618524 (E_RNA) where: Base-Base interactions energy: -521.959 where: short stacking energy: -219.787 Base-Backbone interact. energy: -1.123 local terms energy: -245.536017 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -734.912359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.912359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.288922 (E_RNA) where: Base-Base interactions energy: -510.143 where: short stacking energy: -218.140 Base-Backbone interact. energy: -0.207 local terms energy: -231.938720 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -727.509645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.509645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.316072 (E_RNA) where: Base-Base interactions energy: -502.470 where: short stacking energy: -224.184 Base-Backbone interact. energy: -0.545 local terms energy: -225.301226 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -67.782 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -683.821396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.821396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.881349 (E_RNA) where: Base-Base interactions energy: -458.266 where: short stacking energy: -200.060 Base-Backbone interact. energy: -1.032 local terms energy: -226.583340 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -615.752619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.752619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.780216 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -174.092 Base-Backbone interact. energy: 3.903 local terms energy: -188.830599 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -896.909357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.909357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.507090 (E_RNA) where: Base-Base interactions energy: -609.292 where: short stacking energy: -249.189 Base-Backbone interact. energy: -0.812 local terms energy: -287.402446 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -82.105 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -876.870231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.870231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.377945 (E_RNA) where: Base-Base interactions energy: -611.633 where: short stacking energy: -261.489 Base-Backbone interact. energy: -0.014 local terms energy: -271.730485 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -79.420 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -861.909063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.909063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.293894 (E_RNA) where: Base-Base interactions energy: -614.765 where: short stacking energy: -256.259 Base-Backbone interact. energy: -0.484 local terms energy: -254.044674 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -84.086 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -857.064183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.064183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.553384 (E_RNA) where: Base-Base interactions energy: -591.752 where: short stacking energy: -246.409 Base-Backbone interact. energy: -1.548 local terms energy: -271.254010 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -77.472 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -800.625402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.625402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.814011 (E_RNA) where: Base-Base interactions energy: -561.149 where: short stacking energy: -238.033 Base-Backbone interact. energy: -0.065 local terms energy: -247.600107 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -75.180 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -754.067067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.067067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.071322 (E_RNA) where: Base-Base interactions energy: -526.736 where: short stacking energy: -207.626 Base-Backbone interact. energy: -1.099 local terms energy: -233.236675 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -64.339 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -738.818218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.818218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.540572 (E_RNA) where: Base-Base interactions energy: -490.534 where: short stacking energy: -231.325 Base-Backbone interact. energy: 0.064 local terms energy: -257.070352 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -74.645 Dist. restrs. and SS energy: 8.722 (S_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: 122 Temperature: 1.250000 Total energy: -679.634469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.634469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.098957 (E_RNA) where: Base-Base interactions energy: -475.385 where: short stacking energy: -215.317 Base-Backbone interact. energy: -1.029 local terms energy: -204.685317 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -653.529557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.529557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.907365 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -177.668 Base-Backbone interact. energy: -0.253 local terms energy: -223.509864 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -637.075984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.075984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.762352 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -190.367 Base-Backbone interact. energy: -0.781 local terms energy: -204.012158 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -914.264127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.264127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.828711 (E_RNA) where: Base-Base interactions energy: -635.091 where: short stacking energy: -265.551 Base-Backbone interact. energy: -0.123 local terms energy: -279.614781 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -57.693 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -81.587 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -886.951384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.951384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.719174 (E_RNA) where: Base-Base interactions energy: -615.738 where: short stacking energy: -269.056 Base-Backbone interact. energy: -3.432 local terms energy: -275.549975 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -88.305 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -862.597796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.597796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.549931 (E_RNA) where: Base-Base interactions energy: -617.066 where: short stacking energy: -261.602 Base-Backbone interact. energy: -0.275 local terms energy: -253.209367 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -77.225 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -832.254295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.254295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.061979 (E_RNA) where: Base-Base interactions energy: -568.247 where: short stacking energy: -239.366 Base-Backbone interact. energy: -0.952 local terms energy: -271.862679 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -73.718 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -807.032140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.032140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.714617 (E_RNA) where: Base-Base interactions energy: -563.921 where: short stacking energy: -243.159 Base-Backbone interact. energy: -0.195 local terms energy: -249.598588 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -76.850 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -761.165950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.165950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.534438 (E_RNA) where: Base-Base interactions energy: -522.296 where: short stacking energy: -227.607 Base-Backbone interact. energy: -0.342 local terms energy: -245.896442 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -72.077 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -741.364764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.364764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.821545 (E_RNA) where: Base-Base interactions energy: -519.007 where: short stacking energy: -224.766 Base-Backbone interact. energy: -0.096 local terms energy: -229.718755 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -69.668 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -676.931422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.931422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.403043 (E_RNA) where: Base-Base interactions energy: -454.440 where: short stacking energy: -194.031 Base-Backbone interact. energy: 0.622 local terms energy: -225.585713 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -59.176 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -693.497541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.497541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.258870 (E_RNA) where: Base-Base interactions energy: -485.972 where: short stacking energy: -218.462 Base-Backbone interact. energy: -0.089 local terms energy: -209.197128 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -62.894 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -614.494957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.494957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.789781 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -168.487 Base-Backbone interact. energy: 2.324 local terms energy: -188.464633 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -900.205835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.205835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.559824 (E_RNA) where: Base-Base interactions energy: -625.239 where: short stacking energy: -258.024 Base-Backbone interact. energy: -0.260 local terms energy: -276.060135 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -74.725 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -884.996482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.996482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.913087 (E_RNA) where: Base-Base interactions energy: -630.784 where: short stacking energy: -256.511 Base-Backbone interact. energy: -0.778 local terms energy: -261.351282 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -79.149 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -858.692920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.692920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.954518 (E_RNA) where: Base-Base interactions energy: -613.586 where: short stacking energy: -253.213 Base-Backbone interact. energy: -1.502 local terms energy: -251.866413 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -78.054 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -817.667875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.667875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.836568 (E_RNA) where: Base-Base interactions energy: -573.592 where: short stacking energy: -244.821 Base-Backbone interact. energy: -0.171 local terms energy: -253.073729 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -59.164 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -73.634 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -811.130207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.130207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.742733 (E_RNA) where: Base-Base interactions energy: -569.837 where: short stacking energy: -243.025 Base-Backbone interact. energy: -0.847 local terms energy: -248.058320 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -79.267 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -739.492383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.492383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.070338 (E_RNA) where: Base-Base interactions energy: -522.201 where: short stacking energy: -224.937 Base-Backbone interact. energy: -0.262 local terms energy: -222.606875 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -73.182 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -722.507932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.507932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.151701 (E_RNA) where: Base-Base interactions energy: -487.323 where: short stacking energy: -215.087 Base-Backbone interact. energy: 0.000 local terms energy: -236.828658 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -712.579058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.579058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.940956 (E_RNA) where: Base-Base interactions energy: -502.296 where: short stacking energy: -212.975 Base-Backbone interact. energy: 0.009 local terms energy: -218.654252 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -65.777 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -621.113154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.113154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.157780 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -179.454 Base-Backbone interact. energy: -1.119 local terms energy: -199.750697 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 9.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -656.244886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.244886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.502541 (E_RNA) where: Base-Base interactions energy: -445.683 where: short stacking energy: -195.565 Base-Backbone interact. energy: -0.448 local terms energy: -211.372000 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -920.378112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.378112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.488494 (E_RNA) where: Base-Base interactions energy: -641.513 where: short stacking energy: -254.048 Base-Backbone interact. energy: 0.041 local terms energy: -280.016878 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -80.197 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -880.430849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.430849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.048771 (E_RNA) where: Base-Base interactions energy: -597.950 where: short stacking energy: -260.186 Base-Backbone interact. energy: 0.175 local terms energy: -289.273370 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -84.345 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -840.734290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.734290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.696223 (E_RNA) where: Base-Base interactions energy: -597.878 where: short stacking energy: -243.924 Base-Backbone interact. energy: -1.350 local terms energy: -249.469059 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -74.133 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -837.338690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.338690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.393572 (E_RNA) where: Base-Base interactions energy: -587.712 where: short stacking energy: -237.407 Base-Backbone interact. energy: -1.173 local terms energy: -255.508287 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -75.928 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -789.330176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.330176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.584388 (E_RNA) where: Base-Base interactions energy: -554.708 where: short stacking energy: -231.696 Base-Backbone interact. energy: -0.428 local terms energy: -241.448714 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -68.220 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -744.556515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.556515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.799668 (E_RNA) where: Base-Base interactions energy: -509.305 where: short stacking energy: -222.331 Base-Backbone interact. energy: -0.263 local terms energy: -242.231657 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -696.586187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.586187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.976100 (E_RNA) where: Base-Base interactions energy: -463.186 where: short stacking energy: -198.603 Base-Backbone interact. energy: -0.113 local terms energy: -234.677199 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -694.171902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.171902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.350374 (E_RNA) where: Base-Base interactions energy: -489.549 where: short stacking energy: -189.008 Base-Backbone interact. energy: -0.244 local terms energy: -213.556582 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -64.589 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -616.793685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.793685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.447260 (E_RNA) where: Base-Base interactions energy: -415.708 where: short stacking energy: -184.118 Base-Backbone interact. energy: -1.042 local terms energy: -203.697842 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 3.654 (S_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: 125 Temperature: 1.350000 Total energy: -661.403695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.403695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.214146 (E_RNA) where: Base-Base interactions energy: -462.051 where: short stacking energy: -192.614 Base-Backbone interact. energy: -1.942 local terms energy: -208.220862 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -61.173 Dist. restrs. and SS energy: 10.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -903.017301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.017301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.314359 (E_RNA) where: Base-Base interactions energy: -619.742 where: short stacking energy: -276.570 Base-Backbone interact. energy: -0.253 local terms energy: -284.319336 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -88.303 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -898.586158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.586158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.389801 (E_RNA) where: Base-Base interactions energy: -612.032 where: short stacking energy: -263.117 Base-Backbone interact. energy: -0.952 local terms energy: -292.406129 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -87.028 Dist. restrs. and SS energy: 6.804 (S_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: 126 Temperature: 1.000000 Total energy: -867.834450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.834450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.376214 (E_RNA) where: Base-Base interactions energy: -602.402 where: short stacking energy: -240.651 Base-Backbone interact. energy: -0.108 local terms energy: -272.865471 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -75.942 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -855.107367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.107367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.404635 (E_RNA) where: Base-Base interactions energy: -599.723 where: short stacking energy: -240.124 Base-Backbone interact. energy: -0.875 local terms energy: -259.806879 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: 5.297 (S_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: 126 Temperature: 1.100000 Total energy: -777.263019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.263019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.360707 (E_RNA) where: Base-Base interactions energy: -541.459 where: short stacking energy: -224.101 Base-Backbone interact. energy: -0.694 local terms energy: -241.206854 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -47.374 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -758.127781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.127781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.558663 (E_RNA) where: Base-Base interactions energy: -515.999 where: short stacking energy: -228.401 Base-Backbone interact. energy: -1.307 local terms energy: -248.252641 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -71.129 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -732.237684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.237684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.058264 (E_RNA) where: Base-Base interactions energy: -496.557 where: short stacking energy: -210.981 Base-Backbone interact. energy: -0.712 local terms energy: -243.789437 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -66.517 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -695.686003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.686003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.954643 (E_RNA) where: Base-Base interactions energy: -458.215 where: short stacking energy: -201.332 Base-Backbone interact. energy: -0.421 local terms energy: -238.317910 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -59.531 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -662.472637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.472637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.262124 (E_RNA) where: Base-Base interactions energy: -447.987 where: short stacking energy: -191.803 Base-Backbone interact. energy: -0.425 local terms energy: -216.850180 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -65.179 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -600.248041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.248041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.470418 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -166.223 Base-Backbone interact. energy: -1.476 local terms energy: -208.547539 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -929.356105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.356105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.290088 (E_RNA) where: Base-Base interactions energy: -659.701 where: short stacking energy: -270.479 Base-Backbone interact. energy: -1.932 local terms energy: -268.657783 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -80.555 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -893.816544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.816544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.209499 (E_RNA) where: Base-Base interactions energy: -635.516 where: short stacking energy: -264.584 Base-Backbone interact. energy: -0.209 local terms energy: -265.484872 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -81.295 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -865.591995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.591995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.100740 (E_RNA) where: Base-Base interactions energy: -590.703 where: short stacking energy: -248.867 Base-Backbone interact. energy: -0.372 local terms energy: -282.025609 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -79.135 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -804.248691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.248691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.410346 (E_RNA) where: Base-Base interactions energy: -550.749 where: short stacking energy: -248.853 Base-Backbone interact. energy: -0.345 local terms energy: -262.316178 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -76.480 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -836.440520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.440520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.295396 (E_RNA) where: Base-Base interactions energy: -596.734 where: short stacking energy: -239.738 Base-Backbone interact. energy: 0.401 local terms energy: -246.962133 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -75.756 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -758.932406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.932406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.779892 (E_RNA) where: Base-Base interactions energy: -530.329 where: short stacking energy: -230.953 Base-Backbone interact. energy: -0.989 local terms energy: -235.462354 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -71.263 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -736.065634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.065634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.471413 (E_RNA) where: Base-Base interactions energy: -501.308 where: short stacking energy: -217.926 Base-Backbone interact. energy: -0.580 local terms energy: -242.582996 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -70.934 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -737.711421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.711421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.878103 (E_RNA) where: Base-Base interactions energy: -506.820 where: short stacking energy: -228.875 Base-Backbone interact. energy: -0.844 local terms energy: -231.214185 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -66.895 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -647.002215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.002215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.591915 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.656 local terms energy: -219.728985 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -611.352755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.352755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.120366 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -175.579 Base-Backbone interact. energy: -0.468 local terms energy: -213.880202 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -57.516 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -915.190265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.190265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.769043 (E_RNA) where: Base-Base interactions energy: -637.527 where: short stacking energy: -266.142 Base-Backbone interact. energy: -0.973 local terms energy: -284.268815 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -61.157 flat angles P-C4'-P energy: -46.027 tors. eta vs tors. theta energy: -81.938 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -902.115522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.115522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.658072 (E_RNA) where: Base-Base interactions energy: -615.428 where: short stacking energy: -277.755 Base-Backbone interact. energy: -1.058 local terms energy: -287.172813 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -87.584 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -860.565264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.565264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.840885 (E_RNA) where: Base-Base interactions energy: -593.888 where: short stacking energy: -242.063 Base-Backbone interact. energy: -0.167 local terms energy: -274.785866 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -80.464 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -816.879937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.879937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.837861 (E_RNA) where: Base-Base interactions energy: -568.346 where: short stacking energy: -245.769 Base-Backbone interact. energy: -0.080 local terms energy: -256.412270 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: 7.958 (S_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: 128 Temperature: 1.100000 Total energy: -840.204140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.204140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.499865 (E_RNA) where: Base-Base interactions energy: -598.760 where: short stacking energy: -239.513 Base-Backbone interact. energy: -0.427 local terms energy: -248.312423 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -78.387 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -759.223804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.223804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.939478 (E_RNA) where: Base-Base interactions energy: -519.897 where: short stacking energy: -213.066 Base-Backbone interact. energy: 0.281 local terms energy: -247.323595 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -73.345 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -726.871358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.871358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.002516 (E_RNA) where: Base-Base interactions energy: -508.787 where: short stacking energy: -201.668 Base-Backbone interact. energy: 0.648 local terms energy: -225.863342 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -62.615 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -678.138304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.138304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.043704 (E_RNA) where: Base-Base interactions energy: -467.669 where: short stacking energy: -186.881 Base-Backbone interact. energy: -0.469 local terms energy: -210.905628 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -676.949273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.949273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.130760 (E_RNA) where: Base-Base interactions energy: -471.952 where: short stacking energy: -195.940 Base-Backbone interact. energy: 1.110 local terms energy: -213.288379 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -596.512820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.512820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.388612 (E_RNA) where: Base-Base interactions energy: -417.387 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.808 local terms energy: -184.193210 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -912.378213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.378213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.776091 (E_RNA) where: Base-Base interactions energy: -645.721 where: short stacking energy: -258.717 Base-Backbone interact. energy: -0.715 local terms energy: -272.340548 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -79.676 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -903.072921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.072921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.158593 (E_RNA) where: Base-Base interactions energy: -623.675 where: short stacking energy: -266.088 Base-Backbone interact. energy: 0.588 local terms energy: -281.071117 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -84.613 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -870.740760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.740760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.803988 (E_RNA) where: Base-Base interactions energy: -595.694 where: short stacking energy: -259.673 Base-Backbone interact. energy: -0.113 local terms energy: -283.996633 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -82.334 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -806.830206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.830206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.973711 (E_RNA) where: Base-Base interactions energy: -551.904 where: short stacking energy: -227.204 Base-Backbone interact. energy: -0.123 local terms energy: -262.947107 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -75.352 Dist. restrs. and SS energy: 8.144 (S_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: 129 Temperature: 1.100000 Total energy: -834.649358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.649358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.244997 (E_RNA) where: Base-Base interactions energy: -592.476 where: short stacking energy: -240.792 Base-Backbone interact. energy: -0.352 local terms energy: -250.417141 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -76.306 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -720.735613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.735613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.703429 (E_RNA) where: Base-Base interactions energy: -501.480 where: short stacking energy: -209.166 Base-Backbone interact. energy: 0.345 local terms energy: -227.568672 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -753.685971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.685971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.445943 (E_RNA) where: Base-Base interactions energy: -532.321 where: short stacking energy: -225.522 Base-Backbone interact. energy: -0.556 local terms energy: -228.569095 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -68.828 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -712.845005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.845005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.527660 (E_RNA) where: Base-Base interactions energy: -476.034 where: short stacking energy: -203.846 Base-Backbone interact. energy: -0.274 local terms energy: -245.219417 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -67.803 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -645.871140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.871140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.188918 (E_RNA) where: Base-Base interactions energy: -446.880 where: short stacking energy: -194.714 Base-Backbone interact. energy: 2.606 local terms energy: -203.915220 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -53.535 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -633.322290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.322290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.566124 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -185.526 Base-Backbone interact. energy: -0.224 local terms energy: -201.697801 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -920.714706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.714706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.044836 (E_RNA) where: Base-Base interactions energy: -640.392 where: short stacking energy: -285.404 Base-Backbone interact. energy: -0.247 local terms energy: -281.405946 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -88.012 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -910.607135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.607135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.766410 (E_RNA) where: Base-Base interactions energy: -643.335 where: short stacking energy: -274.989 Base-Backbone interact. energy: -0.443 local terms energy: -273.988735 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -83.627 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -892.026030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.026030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.223985 (E_RNA) where: Base-Base interactions energy: -623.076 where: short stacking energy: -270.800 Base-Backbone interact. energy: 0.675 local terms energy: -275.822377 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -85.511 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -818.624105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.624105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.306744 (E_RNA) where: Base-Base interactions energy: -565.657 where: short stacking energy: -235.089 Base-Backbone interact. energy: -0.182 local terms energy: -260.467548 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -77.505 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -828.796470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.796470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.402834 (E_RNA) where: Base-Base interactions energy: -575.703 where: short stacking energy: -240.699 Base-Backbone interact. energy: 0.039 local terms energy: -259.738919 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -763.680205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.680205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.936037 (E_RNA) where: Base-Base interactions energy: -530.639 where: short stacking energy: -214.892 Base-Backbone interact. energy: -0.505 local terms energy: -238.792699 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -70.265 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -706.836549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.836549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.135663 (E_RNA) where: Base-Base interactions energy: -492.663 where: short stacking energy: -222.157 Base-Backbone interact. energy: -0.853 local terms energy: -219.619399 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -701.336346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.336346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.629163 (E_RNA) where: Base-Base interactions energy: -505.117 where: short stacking energy: -209.829 Base-Backbone interact. energy: -0.514 local terms energy: -203.998323 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -648.826882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.826882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.578012 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -177.826 Base-Backbone interact. energy: -0.413 local terms energy: -226.182308 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -56.020 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. 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: -677.806567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.806567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.852754 (E_RNA) where: Base-Base interactions energy: -478.037 where: short stacking energy: -208.761 Base-Backbone interact. energy: 0.836 local terms energy: -208.650903 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -915.534211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.534211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.604521 (E_RNA) where: Base-Base interactions energy: -633.113 where: short stacking energy: -275.193 Base-Backbone interact. energy: -2.332 local terms energy: -281.158933 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -85.513 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -880.054848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.054848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.471021 (E_RNA) where: Base-Base interactions energy: -608.172 where: short stacking energy: -261.054 Base-Backbone interact. energy: -0.233 local terms energy: -277.065990 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -79.980 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -878.171746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.171746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.585498 (E_RNA) where: Base-Base interactions energy: -615.086 where: short stacking energy: -259.662 Base-Backbone interact. energy: -0.422 local terms energy: -269.077372 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -84.124 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -827.465648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.465648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.585161 (E_RNA) where: Base-Base interactions energy: -585.163 where: short stacking energy: -251.470 Base-Backbone interact. energy: -0.261 local terms energy: -250.161010 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -77.595 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -800.099064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.099064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.404790 (E_RNA) where: Base-Base interactions energy: -551.677 where: short stacking energy: -235.017 Base-Backbone interact. energy: -0.120 local terms energy: -254.608360 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -78.361 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -740.575380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.575380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.426658 (E_RNA) where: Base-Base interactions energy: -504.924 where: short stacking energy: -218.594 Base-Backbone interact. energy: -0.914 local terms energy: -241.588452 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -71.101 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -732.791895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.791895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.462993 (E_RNA) where: Base-Base interactions energy: -514.548 where: short stacking energy: -217.853 Base-Backbone interact. energy: -1.046 local terms energy: -224.868601 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -707.573416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.573416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.874470 (E_RNA) where: Base-Base interactions energy: -488.650 where: short stacking energy: -196.205 Base-Backbone interact. energy: -0.411 local terms energy: -227.812627 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -61.727 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -684.172780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.172780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.776322 (E_RNA) where: Base-Base interactions energy: -464.880 where: short stacking energy: -205.690 Base-Backbone interact. energy: 3.919 local terms energy: -228.816064 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -655.106052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.106052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.725215 (E_RNA) where: Base-Base interactions energy: -451.156 where: short stacking energy: -187.022 Base-Backbone interact. energy: 0.802 local terms energy: -211.370775 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -60.904 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -913.024215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.024215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.335329 (E_RNA) where: Base-Base interactions energy: -635.545 where: short stacking energy: -276.084 Base-Backbone interact. energy: -0.797 local terms energy: -283.993319 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -87.047 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -899.843690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.843690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.467748 (E_RNA) where: Base-Base interactions energy: -615.707 where: short stacking energy: -259.229 Base-Backbone interact. energy: -0.392 local terms energy: -284.369077 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -84.913 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -864.479762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.479762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.331547 (E_RNA) where: Base-Base interactions energy: -604.866 where: short stacking energy: -248.639 Base-Backbone interact. energy: -0.037 local terms energy: -266.429196 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -79.070 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -847.262287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.262287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.760774 (E_RNA) where: Base-Base interactions energy: -580.513 where: short stacking energy: -251.110 Base-Backbone interact. energy: 0.049 local terms energy: -274.296770 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -79.971 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -802.099314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.099314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.873213 (E_RNA) where: Base-Base interactions energy: -556.217 where: short stacking energy: -229.581 Base-Backbone interact. energy: -0.074 local terms energy: -252.582523 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -71.737 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -738.575482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.575482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.210853 (E_RNA) where: Base-Base interactions energy: -509.083 where: short stacking energy: -225.422 Base-Backbone interact. energy: -0.472 local terms energy: -236.656420 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -730.433094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.433094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.981488 (E_RNA) where: Base-Base interactions energy: -499.144 where: short stacking energy: -215.250 Base-Backbone interact. energy: -1.469 local terms energy: -238.368767 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 8.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -669.265962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.265962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.024638 (E_RNA) where: Base-Base interactions energy: -467.554 where: short stacking energy: -196.391 Base-Backbone interact. energy: 1.981 local terms energy: -209.450932 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -641.329290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.329290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.568305 (E_RNA) where: Base-Base interactions energy: -442.253 where: short stacking energy: -199.852 Base-Backbone interact. energy: 0.728 local terms energy: -206.043844 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -587.510041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.760801 (E_RNA) where: Base-Base interactions energy: -399.845 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.183 local terms energy: -191.732153 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -918.369945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.369945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.517369 (E_RNA) where: Base-Base interactions energy: -644.832 where: short stacking energy: -266.216 Base-Backbone interact. energy: 0.518 local terms energy: -281.203566 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -86.995 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -913.185237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.185237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.877596 (E_RNA) where: Base-Base interactions energy: -622.694 where: short stacking energy: -270.872 Base-Backbone interact. energy: 0.000 local terms energy: -291.184072 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -88.616 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -870.925514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.925514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.534378 (E_RNA) where: Base-Base interactions energy: -617.886 where: short stacking energy: -257.398 Base-Backbone interact. energy: -0.577 local terms energy: -260.071462 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -57.476 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -85.559 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -874.310703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.310703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.052348 (E_RNA) where: Base-Base interactions energy: -610.126 where: short stacking energy: -243.201 Base-Backbone interact. energy: -0.202 local terms energy: -272.724387 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -76.373 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -793.976602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.976602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.430782 (E_RNA) where: Base-Base interactions energy: -549.713 where: short stacking energy: -224.040 Base-Backbone interact. energy: -2.245 local terms energy: -250.472774 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -68.657 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -762.921301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.921301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.237022 (E_RNA) where: Base-Base interactions energy: -521.898 where: short stacking energy: -234.832 Base-Backbone interact. energy: 0.779 local terms energy: -247.118330 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -75.069 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -733.073320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.073320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.549794 (E_RNA) where: Base-Base interactions energy: -500.813 where: short stacking energy: -217.059 Base-Backbone interact. energy: 0.156 local terms energy: -238.893642 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -64.149 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -676.358969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.358969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.326700 (E_RNA) where: Base-Base interactions energy: -491.930 where: short stacking energy: -207.878 Base-Backbone interact. energy: 0.484 local terms energy: -190.880683 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -593.265824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.265824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.239525 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.044 local terms energy: -183.634750 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -621.477824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.477824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.080730 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -167.174 Base-Backbone interact. energy: -1.026 local terms energy: -219.770765 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -934.798421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.798421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.722515 (E_RNA) where: Base-Base interactions energy: -649.029 where: short stacking energy: -266.698 Base-Backbone interact. energy: -1.035 local terms energy: -291.658291 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -86.946 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -898.153501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.153501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.224277 (E_RNA) where: Base-Base interactions energy: -616.151 where: short stacking energy: -268.961 Base-Backbone interact. energy: -3.003 local terms energy: -280.070674 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -87.361 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -846.732519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.732519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.688225 (E_RNA) where: Base-Base interactions energy: -582.216 where: short stacking energy: -238.850 Base-Backbone interact. energy: 0.138 local terms energy: -272.610580 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -79.187 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -843.857685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.857685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.481241 (E_RNA) where: Base-Base interactions energy: -580.287 where: short stacking energy: -252.511 Base-Backbone interact. energy: -0.309 local terms energy: -270.885394 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -73.816 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -757.554300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.554300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.166763 (E_RNA) where: Base-Base interactions energy: -513.446 where: short stacking energy: -224.477 Base-Backbone interact. energy: 0.690 local terms energy: -251.410168 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -70.467 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -759.905227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.905227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.996932 (E_RNA) where: Base-Base interactions energy: -518.628 where: short stacking energy: -225.533 Base-Backbone interact. energy: -1.728 local terms energy: -245.640991 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -72.384 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -738.265199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.265199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.683809 (E_RNA) where: Base-Base interactions energy: -508.399 where: short stacking energy: -206.424 Base-Backbone interact. energy: 2.201 local terms energy: -240.485271 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -75.443 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -690.340811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.340811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.095499 (E_RNA) where: Base-Base interactions energy: -475.940 where: short stacking energy: -192.690 Base-Backbone interact. energy: -0.311 local terms energy: -220.844780 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -65.871 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -635.054716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.054716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.421078 (E_RNA) where: Base-Base interactions energy: -435.051 where: short stacking energy: -188.349 Base-Backbone interact. energy: -0.967 local terms energy: -208.402224 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -58.370 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -641.488045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.488045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.466343 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -194.629 Base-Backbone interact. energy: -0.125 local terms energy: -218.505308 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -59.145 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -926.368878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.368878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.020326 (E_RNA) where: Base-Base interactions energy: -659.588 where: short stacking energy: -268.863 Base-Backbone interact. energy: 0.266 local terms energy: -274.698692 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -83.225 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -894.770308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.770308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.778859 (E_RNA) where: Base-Base interactions energy: -623.428 where: short stacking energy: -262.725 Base-Backbone interact. energy: -0.880 local terms energy: -271.471477 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -86.410 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -863.030504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.030504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.151409 (E_RNA) where: Base-Base interactions energy: -607.816 where: short stacking energy: -240.063 Base-Backbone interact. energy: -0.371 local terms energy: -261.964354 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -59.646 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -68.893 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -836.528138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.528138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.732993 (E_RNA) where: Base-Base interactions energy: -588.109 where: short stacking energy: -248.850 Base-Backbone interact. energy: -0.728 local terms energy: -254.895556 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -76.451 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -791.912841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.912841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.968200 (E_RNA) where: Base-Base interactions energy: -542.937 where: short stacking energy: -236.620 Base-Backbone interact. energy: -0.174 local terms energy: -256.857338 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -74.370 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -749.703687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.703687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.920039 (E_RNA) where: Base-Base interactions energy: -522.496 where: short stacking energy: -225.563 Base-Backbone interact. energy: 0.156 local terms energy: -234.580304 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -70.249 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -699.023197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.023197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.436492 (E_RNA) where: Base-Base interactions energy: -472.693 where: short stacking energy: -216.201 Base-Backbone interact. energy: 0.605 local terms energy: -232.347967 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -60.824 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -659.363484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.363484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.064631 (E_RNA) where: Base-Base interactions energy: -468.908 where: short stacking energy: -188.436 Base-Backbone interact. energy: 0.886 local terms energy: -199.042162 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -652.051906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.051906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.433262 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -203.142 Base-Backbone interact. energy: 1.031 local terms energy: -216.730053 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -56.300 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -620.455992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.455992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.007024 (E_RNA) where: Base-Base interactions energy: -440.379 where: short stacking energy: -207.819 Base-Backbone interact. energy: -0.527 local terms energy: -189.100676 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: 9.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -922.639427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.639427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.088325 (E_RNA) where: Base-Base interactions energy: -648.315 where: short stacking energy: -259.371 Base-Backbone interact. energy: -0.520 local terms energy: -281.253208 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -80.682 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -894.293326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.293326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.858672 (E_RNA) where: Base-Base interactions energy: -623.341 where: short stacking energy: -252.201 Base-Backbone interact. energy: -1.088 local terms energy: -270.429539 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -83.762 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -852.545082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.545082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.783727 (E_RNA) where: Base-Base interactions energy: -581.114 where: short stacking energy: -250.939 Base-Backbone interact. energy: -0.342 local terms energy: -278.328091 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -80.354 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -835.308140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.308140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.677168 (E_RNA) where: Base-Base interactions energy: -570.394 where: short stacking energy: -234.966 Base-Backbone interact. energy: -0.892 local terms energy: -271.391519 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -77.456 Dist. restrs. and SS energy: 7.369 (S_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: 136 Temperature: 1.100000 Total energy: -770.186566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.186566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.546300 (E_RNA) where: Base-Base interactions energy: -523.107 where: short stacking energy: -230.506 Base-Backbone interact. energy: -0.193 local terms energy: -255.246068 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -69.271 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -763.253795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.253795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.699019 (E_RNA) where: Base-Base interactions energy: -505.846 where: short stacking energy: -222.162 Base-Backbone interact. energy: -1.047 local terms energy: -264.806068 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: 8.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -675.752886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.752886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.956371 (E_RNA) where: Base-Base interactions energy: -459.554 where: short stacking energy: -203.643 Base-Backbone interact. energy: -0.291 local terms energy: -222.111779 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -56.282 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -683.516700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.516700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.442097 (E_RNA) where: Base-Base interactions energy: -470.569 where: short stacking energy: -204.447 Base-Backbone interact. energy: -0.322 local terms energy: -218.550718 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -655.967732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.967732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.936794 (E_RNA) where: Base-Base interactions energy: -438.892 where: short stacking energy: -185.172 Base-Backbone interact. energy: 6.817 local terms energy: -231.862410 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -647.872177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.872177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.950779 (E_RNA) where: Base-Base interactions energy: -460.613 where: short stacking energy: -187.048 Base-Backbone interact. energy: -0.763 local terms energy: -194.574833 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -906.292176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.292176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.937173 (E_RNA) where: Base-Base interactions energy: -628.924 where: short stacking energy: -255.436 Base-Backbone interact. energy: -0.994 local terms energy: -284.018983 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -83.435 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -904.982970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.982970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.976750 (E_RNA) where: Base-Base interactions energy: -619.181 where: short stacking energy: -264.812 Base-Backbone interact. energy: -1.667 local terms energy: -285.128785 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -85.521 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -860.495296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.495296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.113679 (E_RNA) where: Base-Base interactions energy: -604.005 where: short stacking energy: -249.750 Base-Backbone interact. energy: -0.188 local terms energy: -263.920630 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -81.605 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -840.609923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.609923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.325621 (E_RNA) where: Base-Base interactions energy: -592.416 where: short stacking energy: -247.819 Base-Backbone interact. energy: 0.604 local terms energy: -256.512950 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -780.138168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.138168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.474546 (E_RNA) where: Base-Base interactions energy: -545.618 where: short stacking energy: -223.723 Base-Backbone interact. energy: -1.422 local terms energy: -241.435000 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -734.286934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.286934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.148251 (E_RNA) where: Base-Base interactions energy: -497.847 where: short stacking energy: -207.704 Base-Backbone interact. energy: -0.736 local terms energy: -243.565931 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -61.718 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -667.834201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.834201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.490665 (E_RNA) where: Base-Base interactions energy: -465.305 where: short stacking energy: -204.545 Base-Backbone interact. energy: 1.907 local terms energy: -209.092914 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -669.976665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.976665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.428275 (E_RNA) where: Base-Base interactions energy: -452.964 where: short stacking energy: -193.328 Base-Backbone interact. energy: -1.910 local terms energy: -217.554183 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -694.680667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.680667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.647071 (E_RNA) where: Base-Base interactions energy: -480.517 where: short stacking energy: -209.425 Base-Backbone interact. energy: -0.208 local terms energy: -221.921917 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -661.700230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.700230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.132628 (E_RNA) where: Base-Base interactions energy: -454.302 where: short stacking energy: -187.981 Base-Backbone interact. energy: -1.088 local terms energy: -213.742966 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -919.280238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.280238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.256803 (E_RNA) where: Base-Base interactions energy: -655.260 where: short stacking energy: -262.825 Base-Backbone interact. energy: 0.353 local terms energy: -271.349467 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -82.488 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -897.921122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.921122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.582706 (E_RNA) where: Base-Base interactions energy: -609.088 where: short stacking energy: -267.655 Base-Backbone interact. energy: -1.118 local terms energy: -288.376817 where: bonds (distance) C4'-P energy: -61.084 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -83.216 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -866.765667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.765667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.536184 (E_RNA) where: Base-Base interactions energy: -605.913 where: short stacking energy: -270.538 Base-Backbone interact. energy: -0.594 local terms energy: -270.029073 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -82.258 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -822.270430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.270430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.765799 (E_RNA) where: Base-Base interactions energy: -570.961 where: short stacking energy: -248.276 Base-Backbone interact. energy: -1.243 local terms energy: -255.562206 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -83.167 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -763.493118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.493118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.492750 (E_RNA) where: Base-Base interactions energy: -523.990 where: short stacking energy: -228.810 Base-Backbone interact. energy: -0.169 local terms energy: -246.334052 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -75.490 Dist. restrs. and SS energy: 7.000 (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: 138 Temperature: 1.150000 Total energy: -740.797304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.797304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.266237 (E_RNA) where: Base-Base interactions energy: -496.800 where: short stacking energy: -221.068 Base-Backbone interact. energy: -1.617 local terms energy: -248.848891 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -65.397 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -663.441257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.441257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.403410 (E_RNA) where: Base-Base interactions energy: -450.949 where: short stacking energy: -189.260 Base-Backbone interact. energy: -0.327 local terms energy: -214.126960 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -679.626776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.626776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.061560 (E_RNA) where: Base-Base interactions energy: -482.170 where: short stacking energy: -217.013 Base-Backbone interact. energy: -0.531 local terms energy: -201.360870 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -666.346973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.346973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.387124 (E_RNA) where: Base-Base interactions energy: -474.968 where: short stacking energy: -209.575 Base-Backbone interact. energy: 1.195 local terms energy: -201.614291 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: 9.040 (S_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: 138 Temperature: 1.350000 Total energy: -600.275102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.275102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.839588 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -175.861 Base-Backbone interact. energy: -0.410 local terms energy: -197.713769 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -915.381330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.381330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.665944 (E_RNA) where: Base-Base interactions energy: -641.032 where: short stacking energy: -271.610 Base-Backbone interact. energy: -0.933 local terms energy: -280.700582 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -82.408 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -893.122657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.122657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.097575 (E_RNA) where: Base-Base interactions energy: -642.118 where: short stacking energy: -273.149 Base-Backbone interact. energy: 0.323 local terms energy: -252.301986 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -81.303 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -855.480672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.480672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.552360 (E_RNA) where: Base-Base interactions energy: -600.537 where: short stacking energy: -247.684 Base-Backbone interact. energy: -0.615 local terms energy: -262.400497 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -77.483 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -830.417673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.417673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.342047 (E_RNA) where: Base-Base interactions energy: -575.142 where: short stacking energy: -240.684 Base-Backbone interact. energy: -0.723 local terms energy: -260.476752 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -78.514 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -768.317096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.317096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.851091 (E_RNA) where: Base-Base interactions energy: -524.628 where: short stacking energy: -220.177 Base-Backbone interact. energy: -1.420 local terms energy: -248.803205 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -65.007 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -756.882843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.882843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.003303 (E_RNA) where: Base-Base interactions energy: -537.753 where: short stacking energy: -225.941 Base-Backbone interact. energy: -1.517 local terms energy: -225.733152 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -694.664602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.664602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.155806 (E_RNA) where: Base-Base interactions energy: -471.727 where: short stacking energy: -203.632 Base-Backbone interact. energy: -0.417 local terms energy: -225.012156 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -68.108 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -715.589883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.589883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.012205 (E_RNA) where: Base-Base interactions energy: -508.504 where: short stacking energy: -202.080 Base-Backbone interact. energy: 0.978 local terms energy: -210.486880 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -650.464365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.464365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.419013 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -188.631 Base-Backbone interact. energy: -0.720 local terms energy: -214.119258 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -645.695281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.695281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.395573 (E_RNA) where: Base-Base interactions energy: -440.545 where: short stacking energy: -183.801 Base-Backbone interact. energy: -1.684 local terms energy: -210.166245 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -58.451 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -921.478256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.478256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.764390 (E_RNA) where: Base-Base interactions energy: -657.306 where: short stacking energy: -256.143 Base-Backbone interact. energy: -0.893 local terms energy: -270.565351 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -86.662 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -886.974234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.974234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.848761 (E_RNA) where: Base-Base interactions energy: -617.500 where: short stacking energy: -253.587 Base-Backbone interact. energy: -0.097 local terms energy: -270.252519 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -74.958 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -846.973432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.973432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.678697 (E_RNA) where: Base-Base interactions energy: -592.536 where: short stacking energy: -250.510 Base-Backbone interact. energy: -0.402 local terms energy: -261.741343 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -80.115 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -826.537744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.537744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.445106 (E_RNA) where: Base-Base interactions energy: -579.287 where: short stacking energy: -255.091 Base-Backbone interact. energy: -0.876 local terms energy: -254.282702 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -78.560 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -757.193240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.193240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.721136 (E_RNA) where: Base-Base interactions energy: -524.088 where: short stacking energy: -238.588 Base-Backbone interact. energy: -0.135 local terms energy: -238.498383 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -69.408 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -776.824813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.824813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.922831 (E_RNA) where: Base-Base interactions energy: -540.188 where: short stacking energy: -219.695 Base-Backbone interact. energy: -0.521 local terms energy: -245.213530 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: 9.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -730.746404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.746404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.926548 (E_RNA) where: Base-Base interactions energy: -511.798 where: short stacking energy: -209.174 Base-Backbone interact. energy: -0.113 local terms energy: -221.016115 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -714.440913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.440913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.615839 (E_RNA) where: Base-Base interactions energy: -496.812 where: short stacking energy: -218.185 Base-Backbone interact. energy: -1.388 local terms energy: -217.415748 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -71.470 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -693.121283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.121283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.346132 (E_RNA) where: Base-Base interactions energy: -489.725 where: short stacking energy: -200.942 Base-Backbone interact. energy: 1.218 local terms energy: -212.839468 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -65.667 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -596.735203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.189704 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -185.673 Base-Backbone interact. energy: -1.212 local terms energy: -187.273375 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -927.784448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.784448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.176839 (E_RNA) where: Base-Base interactions energy: -664.479 where: short stacking energy: -271.132 Base-Backbone interact. energy: 0.409 local terms energy: -271.106834 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -899.932262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.932262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.638827 (E_RNA) where: Base-Base interactions energy: -631.803 where: short stacking energy: -278.418 Base-Backbone interact. energy: -0.813 local terms energy: -269.021927 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -79.911 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -856.278375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.278375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.549610 (E_RNA) where: Base-Base interactions energy: -592.751 where: short stacking energy: -237.836 Base-Backbone interact. energy: -0.073 local terms energy: -271.725426 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -83.789 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -832.493991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.493991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.999174 (E_RNA) where: Base-Base interactions energy: -569.591 where: short stacking energy: -259.987 Base-Backbone interact. energy: 0.147 local terms energy: -270.555081 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -76.299 Dist. restrs. and SS energy: 7.505 (S_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: -759.684019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.684019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.039992 (E_RNA) where: Base-Base interactions energy: -518.140 where: short stacking energy: -226.679 Base-Backbone interact. energy: -1.251 local terms energy: -249.649681 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -71.954 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -748.811941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.811941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.111973 (E_RNA) where: Base-Base interactions energy: -507.770 where: short stacking energy: -216.305 Base-Backbone interact. energy: -0.310 local terms energy: -249.032186 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -69.220 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -683.424115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.424115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.141796 (E_RNA) where: Base-Base interactions energy: -451.190 where: short stacking energy: -186.502 Base-Backbone interact. energy: -0.605 local terms energy: -238.346501 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -62.311 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -707.917766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.917766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.049378 (E_RNA) where: Base-Base interactions energy: -489.510 where: short stacking energy: -212.342 Base-Backbone interact. energy: -0.375 local terms energy: -219.163927 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -659.033266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.033266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.816217 (E_RNA) where: Base-Base interactions energy: -452.892 where: short stacking energy: -190.319 Base-Backbone interact. energy: -1.795 local terms energy: -213.129483 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -636.916183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.916183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.391530 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -201.946 Base-Backbone interact. energy: -1.026 local terms energy: -212.693452 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -909.466705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.466705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.081281 (E_RNA) where: Base-Base interactions energy: -632.972 where: short stacking energy: -261.785 Base-Backbone interact. energy: -0.331 local terms energy: -276.778498 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -83.180 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -891.768010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.768010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.222122 (E_RNA) where: Base-Base interactions energy: -650.905 where: short stacking energy: -254.042 Base-Backbone interact. energy: -1.129 local terms energy: -245.188329 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -73.387 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -858.470842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.470842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.397060 (E_RNA) where: Base-Base interactions energy: -595.746 where: short stacking energy: -262.224 Base-Backbone interact. energy: -0.500 local terms energy: -270.150685 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -84.398 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -834.949868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.949868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.094403 (E_RNA) where: Base-Base interactions energy: -584.113 where: short stacking energy: -262.908 Base-Backbone interact. energy: -0.004 local terms energy: -257.977410 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -87.164 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -761.255549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.255549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.696306 (E_RNA) where: Base-Base interactions energy: -522.957 where: short stacking energy: -206.527 Base-Backbone interact. energy: -0.189 local terms energy: -243.550148 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -65.142 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -744.103351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.103351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.213116 (E_RNA) where: Base-Base interactions energy: -511.251 where: short stacking energy: -221.002 Base-Backbone interact. energy: -0.498 local terms energy: -242.464046 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -73.920 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -694.332975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.332975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.281836 (E_RNA) where: Base-Base interactions energy: -496.362 where: short stacking energy: -198.758 Base-Backbone interact. energy: -1.494 local terms energy: -197.425530 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -640.187489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.187489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.532935 (E_RNA) where: Base-Base interactions energy: -453.923 where: short stacking energy: -175.571 Base-Backbone interact. energy: 3.807 local terms energy: -197.416853 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -655.670697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.670697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.283786 (E_RNA) where: Base-Base interactions energy: -454.602 where: short stacking energy: -194.205 Base-Backbone interact. energy: -0.236 local terms energy: -206.445928 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -616.692075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.692075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.058689 (E_RNA) where: Base-Base interactions energy: -413.378 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.197 local terms energy: -205.483919 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -918.788389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.788389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.998303 (E_RNA) where: Base-Base interactions energy: -644.711 where: short stacking energy: -266.444 Base-Backbone interact. energy: 1.945 local terms energy: -277.232610 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -76.616 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -898.543447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.543447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.461887 (E_RNA) where: Base-Base interactions energy: -626.072 where: short stacking energy: -265.042 Base-Backbone interact. energy: 0.692 local terms energy: -280.081928 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -79.671 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -877.222929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.222929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.202004 (E_RNA) where: Base-Base interactions energy: -615.136 where: short stacking energy: -274.411 Base-Backbone interact. energy: -1.190 local terms energy: -267.875486 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -85.820 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -834.306783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.306783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.340592 (E_RNA) where: Base-Base interactions energy: -577.512 where: short stacking energy: -245.638 Base-Backbone interact. energy: -1.411 local terms energy: -263.417451 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -78.573 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -775.281883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.281883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.946141 (E_RNA) where: Base-Base interactions energy: -534.739 where: short stacking energy: -229.890 Base-Backbone interact. energy: -0.535 local terms energy: -245.672301 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -71.540 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -738.207411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.207411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.159655 (E_RNA) where: Base-Base interactions energy: -504.523 where: short stacking energy: -221.107 Base-Backbone interact. energy: 1.803 local terms energy: -236.439282 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -69.092 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -726.939402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.939402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.787827 (E_RNA) where: Base-Base interactions energy: -494.301 where: short stacking energy: -203.002 Base-Backbone interact. energy: 0.881 local terms energy: -239.367795 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -647.143981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.143981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.458857 (E_RNA) where: Base-Base interactions energy: -454.289 where: short stacking energy: -192.293 Base-Backbone interact. energy: 0.189 local terms energy: -199.359349 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -55.082 Dist. restrs. and SS energy: 6.315 (S_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: 143 Temperature: 1.300000 Total energy: -634.777624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.777624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.885329 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -181.979 Base-Backbone interact. energy: -1.110 local terms energy: -200.182106 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -617.557102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.557102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.895646 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -183.927 Base-Backbone interact. energy: -1.509 local terms energy: -184.189849 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -909.433682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.433682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.225631 (E_RNA) where: Base-Base interactions energy: -634.563 where: short stacking energy: -264.304 Base-Backbone interact. energy: -1.418 local terms energy: -281.244405 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -81.317 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -886.725471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.725471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.935460 (E_RNA) where: Base-Base interactions energy: -603.121 where: short stacking energy: -260.132 Base-Backbone interact. energy: -0.118 local terms energy: -284.696501 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -80.649 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -849.222598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.222598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.142050 (E_RNA) where: Base-Base interactions energy: -595.258 where: short stacking energy: -258.334 Base-Backbone interact. energy: -0.102 local terms energy: -260.782275 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -80.312 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -838.977395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.977395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.277041 (E_RNA) where: Base-Base interactions energy: -593.337 where: short stacking energy: -249.353 Base-Backbone interact. energy: -0.603 local terms energy: -251.337657 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -79.727 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -766.986159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.986159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.777200 (E_RNA) where: Base-Base interactions energy: -525.816 where: short stacking energy: -227.288 Base-Backbone interact. energy: -1.994 local terms energy: -246.967613 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -71.851 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -704.533066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.533066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.468502 (E_RNA) where: Base-Base interactions energy: -462.393 where: short stacking energy: -216.035 Base-Backbone interact. energy: -0.279 local terms energy: -243.795867 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -66.340 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -719.375191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.375191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.823615 (E_RNA) where: Base-Base interactions energy: -513.046 where: short stacking energy: -205.019 Base-Backbone interact. energy: -0.453 local terms energy: -213.323715 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -669.988765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.988765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.734312 (E_RNA) where: Base-Base interactions energy: -452.767 where: short stacking energy: -207.699 Base-Backbone interact. energy: -0.380 local terms energy: -225.586884 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: 8.746 (S_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: 144 Temperature: 1.300000 Total energy: -641.872120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.872120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.027907 (E_RNA) where: Base-Base interactions energy: -453.213 where: short stacking energy: -184.815 Base-Backbone interact. energy: -0.519 local terms energy: -193.296276 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -625.050631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.050631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.031298 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -173.707 Base-Backbone interact. energy: 2.115 local terms energy: -209.366433 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -908.956815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.956815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.301245 (E_RNA) where: Base-Base interactions energy: -637.143 where: short stacking energy: -259.030 Base-Backbone interact. energy: -0.848 local terms energy: -278.310424 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -80.161 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. 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: -866.349432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.349432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.444292 (E_RNA) where: Base-Base interactions energy: -590.349 where: short stacking energy: -261.913 Base-Backbone interact. energy: 2.285 local terms energy: -284.380908 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -85.036 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -850.703361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.703361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.068131 (E_RNA) where: Base-Base interactions energy: -591.427 where: short stacking energy: -262.302 Base-Backbone interact. energy: -0.133 local terms energy: -260.508013 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -82.122 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -814.563651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.563651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.906295 (E_RNA) where: Base-Base interactions energy: -575.179 where: short stacking energy: -254.942 Base-Backbone interact. energy: -0.048 local terms energy: -243.679339 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -74.874 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -771.736214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.736214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.169080 (E_RNA) where: Base-Base interactions energy: -530.685 where: short stacking energy: -220.094 Base-Backbone interact. energy: -0.504 local terms energy: -248.980132 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -70.958 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -752.294276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.294276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.434343 (E_RNA) where: Base-Base interactions energy: -526.708 where: short stacking energy: -225.284 Base-Backbone interact. energy: -0.234 local terms energy: -231.493015 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -67.046 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -699.996759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.996759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.053954 (E_RNA) where: Base-Base interactions energy: -490.748 where: short stacking energy: -216.920 Base-Backbone interact. energy: -0.753 local terms energy: -209.552753 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -689.945718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.945718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.334820 (E_RNA) where: Base-Base interactions energy: -481.204 where: short stacking energy: -193.981 Base-Backbone interact. energy: -1.205 local terms energy: -216.926721 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -703.755993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.755993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.991270 (E_RNA) where: Base-Base interactions energy: -474.968 where: short stacking energy: -208.039 Base-Backbone interact. energy: -0.721 local terms energy: -235.302465 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -71.950 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -671.652301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.652301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.102257 (E_RNA) where: Base-Base interactions energy: -466.800 where: short stacking energy: -198.743 Base-Backbone interact. energy: 0.227 local terms energy: -206.529151 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -891.656965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.656965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.234561 (E_RNA) where: Base-Base interactions energy: -611.356 where: short stacking energy: -254.790 Base-Backbone interact. energy: 0.842 local terms energy: -289.721052 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -61.843 flat angles P-C4'-P energy: -45.317 tors. eta vs tors. theta energy: -85.173 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. 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: -889.963770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.963770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.443965 (E_RNA) where: Base-Base interactions energy: -619.872 where: short stacking energy: -279.776 Base-Backbone interact. energy: -1.917 local terms energy: -275.654725 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -82.531 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -877.495397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.495397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.040203 (E_RNA) where: Base-Base interactions energy: -608.765 where: short stacking energy: -266.196 Base-Backbone interact. energy: -0.781 local terms energy: -268.493744 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -81.919 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -836.176098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.176098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.246347 (E_RNA) where: Base-Base interactions energy: -577.900 where: short stacking energy: -252.459 Base-Backbone interact. energy: -0.194 local terms energy: -262.152425 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -82.954 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -774.566123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.055690 (E_RNA) where: Base-Base interactions energy: -523.817 where: short stacking energy: -232.231 Base-Backbone interact. energy: -0.857 local terms energy: -256.382144 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -71.724 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -770.138970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.138970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.250458 (E_RNA) where: Base-Base interactions energy: -540.611 where: short stacking energy: -219.178 Base-Backbone interact. energy: -0.859 local terms energy: -233.780722 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -743.937716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.937716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.959028 (E_RNA) where: Base-Base interactions energy: -511.860 where: short stacking energy: -205.774 Base-Backbone interact. energy: 0.104 local terms energy: -240.202425 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -665.768092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.768092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.895421 (E_RNA) where: Base-Base interactions energy: -451.065 where: short stacking energy: -182.622 Base-Backbone interact. energy: -0.083 local terms energy: -215.746948 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: 1.127 (S_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: 146 Temperature: 1.300000 Total energy: -703.124166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.124166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.756313 (E_RNA) where: Base-Base interactions energy: -473.315 where: short stacking energy: -199.927 Base-Backbone interact. energy: -0.240 local terms energy: -238.200705 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -62.199 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -653.947884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.947884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.935150 (E_RNA) where: Base-Base interactions energy: -441.626 where: short stacking energy: -183.459 Base-Backbone interact. energy: -1.066 local terms energy: -213.242849 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -893.110415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.110415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.441565 (E_RNA) where: Base-Base interactions energy: -639.128 where: short stacking energy: -257.512 Base-Backbone interact. energy: -0.271 local terms energy: -262.042828 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -79.717 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -894.884190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.884190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.857637 (E_RNA) where: Base-Base interactions energy: -622.347 where: short stacking energy: -265.590 Base-Backbone interact. energy: -0.082 local terms energy: -273.429319 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -77.662 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -873.874595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.874595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.867333 (E_RNA) where: Base-Base interactions energy: -603.964 where: short stacking energy: -254.696 Base-Backbone interact. energy: -2.119 local terms energy: -275.785088 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -80.580 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -778.255743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.255743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.759586 (E_RNA) where: Base-Base interactions energy: -523.400 where: short stacking energy: -223.982 Base-Backbone interact. energy: -0.042 local terms energy: -263.316977 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -71.664 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -821.851185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.851185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.106906 (E_RNA) where: Base-Base interactions energy: -571.136 where: short stacking energy: -245.408 Base-Backbone interact. energy: -0.278 local terms energy: -255.693147 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -79.911 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -804.539066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.539066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.218575 (E_RNA) where: Base-Base interactions energy: -571.957 where: short stacking energy: -239.540 Base-Backbone interact. energy: -1.346 local terms energy: -238.915349 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -75.065 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -738.405034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.405034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.299006 (E_RNA) where: Base-Base interactions energy: -504.105 where: short stacking energy: -200.181 Base-Backbone interact. energy: -0.748 local terms energy: -239.445789 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -708.551215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.551215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.300175 (E_RNA) where: Base-Base interactions energy: -504.356 where: short stacking energy: -208.561 Base-Backbone interact. energy: -0.597 local terms energy: -210.347647 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -672.020924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.020924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.241436 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -211.622 Base-Backbone interact. energy: -0.989 local terms energy: -231.800642 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -59.263 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -648.273223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.273223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.889531 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -190.798 Base-Backbone interact. energy: -0.735 local terms energy: -223.523034 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -898.797976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.797976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.644029 (E_RNA) where: Base-Base interactions energy: -626.405 where: short stacking energy: -267.364 Base-Backbone interact. energy: -1.184 local terms energy: -279.055529 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -80.201 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -898.612828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.612828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.789847 (E_RNA) where: Base-Base interactions energy: -634.205 where: short stacking energy: -263.393 Base-Backbone interact. energy: -0.361 local terms energy: -265.224310 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -78.761 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -853.836820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.836820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.951768 (E_RNA) where: Base-Base interactions energy: -572.226 where: short stacking energy: -258.011 Base-Backbone interact. energy: -0.216 local terms energy: -289.509810 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -86.438 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -784.772820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.772820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.882084 (E_RNA) where: Base-Base interactions energy: -539.939 where: short stacking energy: -228.119 Base-Backbone interact. energy: -0.549 local terms energy: -253.394598 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -71.377 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -829.526455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.526455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.758151 (E_RNA) where: Base-Base interactions energy: -583.673 where: short stacking energy: -250.681 Base-Backbone interact. energy: -0.050 local terms energy: -249.035353 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -82.531 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -794.632668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.632668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.816004 (E_RNA) where: Base-Base interactions energy: -556.996 where: short stacking energy: -247.532 Base-Backbone interact. energy: -0.049 local terms energy: -244.770278 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -77.275 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -711.465533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.465533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.125293 (E_RNA) where: Base-Base interactions energy: -516.303 where: short stacking energy: -211.561 Base-Backbone interact. energy: -0.255 local terms energy: -203.567268 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -698.012805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.012805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.418999 (E_RNA) where: Base-Base interactions energy: -478.990 where: short stacking energy: -201.990 Base-Backbone interact. energy: -0.422 local terms energy: -227.006729 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -66.675 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -662.785342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.785342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.768027 (E_RNA) where: Base-Base interactions energy: -453.303 where: short stacking energy: -206.628 Base-Backbone interact. energy: -1.107 local terms energy: -210.358657 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -641.098387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.098387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.209615 (E_RNA) where: Base-Base interactions energy: -435.878 where: short stacking energy: -189.447 Base-Backbone interact. energy: -1.324 local terms energy: -205.007014 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -897.819084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.819084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.566790 (E_RNA) where: Base-Base interactions energy: -619.357 where: short stacking energy: -270.975 Base-Backbone interact. energy: -1.990 local terms energy: -283.220052 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -82.384 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -888.273792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.273792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.350718 (E_RNA) where: Base-Base interactions energy: -616.523 where: short stacking energy: -273.863 Base-Backbone interact. energy: -0.689 local terms energy: -272.138447 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -85.477 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -866.996144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.996144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.295880 (E_RNA) where: Base-Base interactions energy: -601.022 where: short stacking energy: -256.252 Base-Backbone interact. energy: -0.281 local terms energy: -272.992103 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -85.385 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -830.229472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.229472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.639503 (E_RNA) where: Base-Base interactions energy: -583.196 where: short stacking energy: -250.449 Base-Backbone interact. energy: -0.490 local terms energy: -254.953455 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -72.255 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -779.537183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.537183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.311079 (E_RNA) where: Base-Base interactions energy: -538.940 where: short stacking energy: -228.961 Base-Backbone interact. energy: -0.169 local terms energy: -249.201813 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -67.804 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -784.209467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.209467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.685465 (E_RNA) where: Base-Base interactions energy: -553.797 where: short stacking energy: -227.557 Base-Backbone interact. energy: -1.218 local terms energy: -236.669974 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -69.587 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -732.655645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.655645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.187465 (E_RNA) where: Base-Base interactions energy: -498.028 where: short stacking energy: -228.805 Base-Backbone interact. energy: -0.440 local terms energy: -242.719024 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -744.365139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.365139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.340721 (E_RNA) where: Base-Base interactions energy: -511.309 where: short stacking energy: -217.479 Base-Backbone interact. energy: -0.683 local terms energy: -240.349189 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -67.660 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -674.963237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.963237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.484943 (E_RNA) where: Base-Base interactions energy: -448.769 where: short stacking energy: -208.560 Base-Backbone interact. energy: -0.153 local terms energy: -227.563387 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -63.102 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -646.411172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.411172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.165219 (E_RNA) where: Base-Base interactions energy: -446.034 where: short stacking energy: -177.648 Base-Backbone interact. energy: -0.375 local terms energy: -201.756234 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -920.779232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.779232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.916069 (E_RNA) where: Base-Base interactions energy: -638.573 where: short stacking energy: -273.114 Base-Backbone interact. energy: -1.618 local terms energy: -281.724309 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -85.020 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -870.615112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.615112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.718786 (E_RNA) where: Base-Base interactions energy: -601.947 where: short stacking energy: -258.805 Base-Backbone interact. energy: -0.440 local terms energy: -275.331731 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -85.261 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -892.564581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.564581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.427255 (E_RNA) where: Base-Base interactions energy: -619.427 where: short stacking energy: -267.140 Base-Backbone interact. energy: -2.957 local terms energy: -278.043611 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -81.985 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -827.492593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.492593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.646219 (E_RNA) where: Base-Base interactions energy: -574.126 where: short stacking energy: -249.286 Base-Backbone interact. energy: -0.247 local terms energy: -261.273901 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -82.602 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -810.000090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.000090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.519520 (E_RNA) where: Base-Base interactions energy: -557.739 where: short stacking energy: -240.715 Base-Backbone interact. energy: -0.105 local terms energy: -258.675061 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -79.136 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -753.471619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.471619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.634337 (E_RNA) where: Base-Base interactions energy: -511.625 where: short stacking energy: -211.203 Base-Backbone interact. energy: -0.646 local terms energy: -249.363446 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: 8.163 (S_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: 150 Temperature: 1.200000 Total energy: -734.618266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.618266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.228940 (E_RNA) where: Base-Base interactions energy: -512.872 where: short stacking energy: -227.276 Base-Backbone interact. energy: 0.409 local terms energy: -230.766120 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -69.592 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -708.103147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.103147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.638701 (E_RNA) where: Base-Base interactions energy: -480.598 where: short stacking energy: -216.571 Base-Backbone interact. energy: -0.614 local terms energy: -234.426731 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -668.783149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.783149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.223897 (E_RNA) where: Base-Base interactions energy: -451.620 where: short stacking energy: -187.049 Base-Backbone interact. energy: 0.463 local terms energy: -221.067246 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -647.963248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.963248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.871461 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -177.915 Base-Backbone interact. energy: -1.501 local terms energy: -218.257874 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -909.112756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.112756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.009325 (E_RNA) where: Base-Base interactions energy: -627.681 where: short stacking energy: -270.069 Base-Backbone interact. energy: -1.213 local terms energy: -281.115262 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -82.935 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -909.445215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.445215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.078231 (E_RNA) where: Base-Base interactions energy: -636.320 where: short stacking energy: -243.381 Base-Backbone interact. energy: 0.851 local terms energy: -281.608471 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -76.555 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -854.402475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.402475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.526746 (E_RNA) where: Base-Base interactions energy: -600.789 where: short stacking energy: -248.940 Base-Backbone interact. energy: 0.156 local terms energy: -259.892858 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -74.597 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -837.677785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.677785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.033929 (E_RNA) where: Base-Base interactions energy: -584.508 where: short stacking energy: -250.284 Base-Backbone interact. energy: -0.554 local terms energy: -258.972403 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -78.070 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -824.278717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.278717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.551943 (E_RNA) where: Base-Base interactions energy: -581.399 where: short stacking energy: -240.561 Base-Backbone interact. energy: -0.664 local terms energy: -250.489367 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -748.892193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.892193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.945959 (E_RNA) where: Base-Base interactions energy: -499.065 where: short stacking energy: -210.049 Base-Backbone interact. energy: -0.222 local terms energy: -255.659256 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -67.483 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -741.082556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.082556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.475060 (E_RNA) where: Base-Base interactions energy: -499.507 where: short stacking energy: -225.127 Base-Backbone interact. energy: -0.690 local terms energy: -250.277839 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -72.099 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -678.142250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.142250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.446983 (E_RNA) where: Base-Base interactions energy: -451.129 where: short stacking energy: -188.551 Base-Backbone interact. energy: -0.128 local terms energy: -228.190441 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -62.951 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -695.970630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.970630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.592254 (E_RNA) where: Base-Base interactions energy: -482.068 where: short stacking energy: -205.023 Base-Backbone interact. energy: -0.732 local terms energy: -220.792471 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -62.552 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -669.498368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.498368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.248082 (E_RNA) where: Base-Base interactions energy: -474.796 where: short stacking energy: -207.045 Base-Backbone interact. energy: 0.444 local terms energy: -204.896202 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -61.446 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -894.113169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.113169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.389652 (E_RNA) where: Base-Base interactions energy: -618.705 where: short stacking energy: -256.886 Base-Backbone interact. energy: 1.530 local terms energy: -284.214612 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -83.867 Dist. restrs. and SS energy: 7.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -910.016521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.016521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.557566 (E_RNA) where: Base-Base interactions energy: -622.667 where: short stacking energy: -283.902 Base-Backbone interact. energy: -0.873 local terms energy: -287.017710 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -85.347 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -863.142308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.142308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.663038 (E_RNA) where: Base-Base interactions energy: -608.551 where: short stacking energy: -258.560 Base-Backbone interact. energy: -1.068 local terms energy: -260.044785 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -82.603 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -819.684757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.684757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.634764 (E_RNA) where: Base-Base interactions energy: -561.755 where: short stacking energy: -230.635 Base-Backbone interact. energy: -0.784 local terms energy: -265.094955 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -72.925 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -810.336991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.336991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.697289 (E_RNA) where: Base-Base interactions energy: -561.754 where: short stacking energy: -247.123 Base-Backbone interact. energy: -0.314 local terms energy: -255.628600 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -81.069 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -769.012171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.012171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.750967 (E_RNA) where: Base-Base interactions energy: -516.303 where: short stacking energy: -217.706 Base-Backbone interact. energy: -0.926 local terms energy: -258.522424 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -70.095 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -718.034272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.034272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.791195 (E_RNA) where: Base-Base interactions energy: -496.001 where: short stacking energy: -206.276 Base-Backbone interact. energy: 1.313 local terms energy: -230.103376 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: 6.757 (S_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: 152 Temperature: 1.250000 Total energy: -688.392960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.392960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.673727 (E_RNA) where: Base-Base interactions energy: -481.096 where: short stacking energy: -213.388 Base-Backbone interact. energy: -0.667 local terms energy: -207.909889 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -55.111 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -671.886578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.886578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.347181 (E_RNA) where: Base-Base interactions energy: -453.901 where: short stacking energy: -185.336 Base-Backbone interact. energy: -0.511 local terms energy: -226.934932 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -661.219938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.219938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.497506 (E_RNA) where: Base-Base interactions energy: -449.876 where: short stacking energy: -189.998 Base-Backbone interact. energy: 0.095 local terms energy: -217.716565 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -54.115 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -898.481983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.481983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.787244 (E_RNA) where: Base-Base interactions energy: -626.788 where: short stacking energy: -261.661 Base-Backbone interact. energy: -0.670 local terms energy: -278.328609 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -83.765 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -900.350989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.350989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.892864 (E_RNA) where: Base-Base interactions energy: -630.619 where: short stacking energy: -248.741 Base-Backbone interact. energy: -1.406 local terms energy: -268.867656 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -78.266 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -867.300823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.300823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.664196 (E_RNA) where: Base-Base interactions energy: -610.382 where: short stacking energy: -261.434 Base-Backbone interact. energy: -1.005 local terms energy: -263.276768 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -81.126 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -829.200869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.200869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.454854 (E_RNA) where: Base-Base interactions energy: -573.340 where: short stacking energy: -245.031 Base-Backbone interact. energy: -0.232 local terms energy: -262.883175 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -71.283 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -802.476165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.476165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.873385 (E_RNA) where: Base-Base interactions energy: -584.805 where: short stacking energy: -245.215 Base-Backbone interact. energy: -0.361 local terms energy: -225.707305 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -75.394 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -752.864803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.864803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.138385 (E_RNA) where: Base-Base interactions energy: -523.085 where: short stacking energy: -221.521 Base-Backbone interact. energy: -0.425 local terms energy: -236.627966 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -68.139 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -711.288496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.288496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.094167 (E_RNA) where: Base-Base interactions energy: -482.720 where: short stacking energy: -199.034 Base-Backbone interact. energy: -0.302 local terms energy: -232.071506 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -65.138 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -677.273775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.273775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.914642 (E_RNA) where: Base-Base interactions energy: -465.299 where: short stacking energy: -190.808 Base-Backbone interact. energy: -2.763 local terms energy: -210.852146 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -670.862981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.862981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.795916 (E_RNA) where: Base-Base interactions energy: -480.661 where: short stacking energy: -211.968 Base-Backbone interact. energy: 2.710 local terms energy: -196.844649 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -706.953378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.953378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.157627 (E_RNA) where: Base-Base interactions energy: -493.191 where: short stacking energy: -206.107 Base-Backbone interact. energy: 0.463 local terms energy: -221.429209 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -910.757792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.757792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.392711 (E_RNA) where: Base-Base interactions energy: -643.405 where: short stacking energy: -260.019 Base-Backbone interact. energy: 2.830 local terms energy: -270.818004 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -78.946 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -881.228058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.228058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.571159 (E_RNA) where: Base-Base interactions energy: -607.094 where: short stacking energy: -250.149 Base-Backbone interact. energy: 0.168 local terms energy: -282.645675 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -79.897 Dist. restrs. and SS energy: 8.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -866.578150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.578150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.018164 (E_RNA) where: Base-Base interactions energy: -605.150 where: short stacking energy: -233.499 Base-Backbone interact. energy: -1.157 local terms energy: -266.711243 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -82.947 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -819.822518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.822518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.825483 (E_RNA) where: Base-Base interactions energy: -577.318 where: short stacking energy: -261.507 Base-Backbone interact. energy: -0.150 local terms energy: -249.357402 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -78.123 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -831.950896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.950896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.026541 (E_RNA) where: Base-Base interactions energy: -591.333 where: short stacking energy: -246.283 Base-Backbone interact. energy: 0.415 local terms energy: -249.109323 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -81.903 Dist. restrs. and SS energy: 8.076 (S_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: 154 Temperature: 1.150000 Total energy: -745.742459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.742459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.509540 (E_RNA) where: Base-Base interactions energy: -514.704 where: short stacking energy: -236.448 Base-Backbone interact. energy: -2.091 local terms energy: -236.714437 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -694.305861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.305861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.842779 (E_RNA) where: Base-Base interactions energy: -461.180 where: short stacking energy: -193.654 Base-Backbone interact. energy: -1.392 local terms energy: -233.270894 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -705.767174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.767174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.398208 (E_RNA) where: Base-Base interactions energy: -486.184 where: short stacking energy: -191.295 Base-Backbone interact. energy: -0.260 local terms energy: -227.953764 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -67.929 Dist. restrs. and SS energy: 8.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -706.859388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.859388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.649611 (E_RNA) where: Base-Base interactions energy: -494.144 where: short stacking energy: -195.329 Base-Backbone interact. energy: -1.262 local terms energy: -219.243517 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -654.665410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.665410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.259816 (E_RNA) where: Base-Base interactions energy: -455.168 where: short stacking energy: -206.614 Base-Backbone interact. energy: -1.330 local terms energy: -199.761703 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -59.024 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -922.833153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.833153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.491790 (E_RNA) where: Base-Base interactions energy: -645.775 where: short stacking energy: -273.727 Base-Backbone interact. energy: -0.252 local terms energy: -278.465474 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -80.379 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -892.557932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.557932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.936055 (E_RNA) where: Base-Base interactions energy: -627.833 where: short stacking energy: -277.936 Base-Backbone interact. energy: -1.140 local terms energy: -271.963149 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -81.577 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -884.927664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.927664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.230639 (E_RNA) where: Base-Base interactions energy: -624.909 where: short stacking energy: -258.270 Base-Backbone interact. energy: -0.794 local terms energy: -267.527904 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -86.186 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -830.267150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.267150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.228746 (E_RNA) where: Base-Base interactions energy: -592.600 where: short stacking energy: -254.047 Base-Backbone interact. energy: -0.524 local terms energy: -246.103888 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -77.098 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -812.575570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.575570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.440309 (E_RNA) where: Base-Base interactions energy: -561.210 where: short stacking energy: -242.609 Base-Backbone interact. energy: -0.725 local terms energy: -257.505535 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -76.757 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -762.597606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.597606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.197225 (E_RNA) where: Base-Base interactions energy: -514.164 where: short stacking energy: -235.412 Base-Backbone interact. energy: -0.443 local terms energy: -254.589585 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -79.463 Dist. restrs. and SS energy: 6.600 (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: 155 Temperature: 1.200000 Total energy: -710.938371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.938371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.735414 (E_RNA) where: Base-Base interactions energy: -484.200 where: short stacking energy: -206.522 Base-Backbone interact. energy: -1.100 local terms energy: -232.434578 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: 6.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -711.647960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.647960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.243072 (E_RNA) where: Base-Base interactions energy: -485.168 where: short stacking energy: -207.320 Base-Backbone interact. energy: -0.777 local terms energy: -233.298221 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -697.022197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.022197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.933019 (E_RNA) where: Base-Base interactions energy: -491.760 where: short stacking energy: -205.698 Base-Backbone interact. energy: -1.477 local terms energy: -211.695870 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -70.482 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -649.232482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.232482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.443425 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -187.569 Base-Backbone interact. energy: -1.188 local terms energy: -215.496871 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -923.215656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.215656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.861246 (E_RNA) where: Base-Base interactions energy: -642.143 where: short stacking energy: -264.567 Base-Backbone interact. energy: -0.952 local terms energy: -280.766153 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -77.082 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -912.415861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.415861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.046945 (E_RNA) where: Base-Base interactions energy: -636.632 where: short stacking energy: -275.718 Base-Backbone interact. energy: -0.783 local terms energy: -283.632441 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: 8.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -867.138996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.138996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.664416 (E_RNA) where: Base-Base interactions energy: -609.137 where: short stacking energy: -250.307 Base-Backbone interact. energy: -0.277 local terms energy: -266.250979 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -75.725 Dist. restrs. and SS energy: 8.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -824.672919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.672919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.014123 (E_RNA) where: Base-Base interactions energy: -587.683 where: short stacking energy: -233.735 Base-Backbone interact. energy: 3.181 local terms energy: -248.512632 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -69.754 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -769.180809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.180809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.173076 (E_RNA) where: Base-Base interactions energy: -527.437 where: short stacking energy: -245.604 Base-Backbone interact. energy: -0.817 local terms energy: -247.919312 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -82.271 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -789.178062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.178062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.407946 (E_RNA) where: Base-Base interactions energy: -564.272 where: short stacking energy: -232.961 Base-Backbone interact. energy: -0.507 local terms energy: -231.628184 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -71.754 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -721.022719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.022719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.378246 (E_RNA) where: Base-Base interactions energy: -493.669 where: short stacking energy: -217.425 Base-Backbone interact. energy: -0.412 local terms energy: -234.297386 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -59.430 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -702.003768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.003768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.392560 (E_RNA) where: Base-Base interactions energy: -479.498 where: short stacking energy: -200.823 Base-Backbone interact. energy: 0.512 local terms energy: -228.407493 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -57.910 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -689.758405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.758405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.562980 (E_RNA) where: Base-Base interactions energy: -471.154 where: short stacking energy: -207.292 Base-Backbone interact. energy: -0.414 local terms energy: -226.994598 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: 8.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -632.006402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.006402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.954791 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.753 local terms energy: -193.592318 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -913.826504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.826504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.519906 (E_RNA) where: Base-Base interactions energy: -643.508 where: short stacking energy: -268.739 Base-Backbone interact. energy: -1.296 local terms energy: -269.716338 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -76.928 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -903.442996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.442996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.631562 (E_RNA) where: Base-Base interactions energy: -621.090 where: short stacking energy: -260.825 Base-Backbone interact. energy: -0.109 local terms energy: -287.432746 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -87.550 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -877.132399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.132399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.961892 (E_RNA) where: Base-Base interactions energy: -607.173 where: short stacking energy: -260.279 Base-Backbone interact. energy: -0.557 local terms energy: -276.231202 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -82.936 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -842.149969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.149969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.794786 (E_RNA) where: Base-Base interactions energy: -588.254 where: short stacking energy: -251.440 Base-Backbone interact. energy: -0.149 local terms energy: -262.392192 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -77.563 Dist. restrs. and SS energy: 8.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -773.797072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.797072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.772817 (E_RNA) where: Base-Base interactions energy: -522.764 where: short stacking energy: -225.262 Base-Backbone interact. energy: 0.500 local terms energy: -258.508081 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. 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: -835.026209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.026209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.580738 (E_RNA) where: Base-Base interactions energy: -577.528 where: short stacking energy: -243.660 Base-Backbone interact. energy: 0.411 local terms energy: -265.463992 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -78.803 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -732.317948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.317948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.561243 (E_RNA) where: Base-Base interactions energy: -502.991 where: short stacking energy: -213.915 Base-Backbone interact. energy: -1.460 local terms energy: -236.110663 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -692.256664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.256664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.119528 (E_RNA) where: Base-Base interactions energy: -465.246 where: short stacking energy: -203.991 Base-Backbone interact. energy: -0.642 local terms energy: -234.232181 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -688.503773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.503773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.482640 (E_RNA) where: Base-Base interactions energy: -486.089 where: short stacking energy: -203.212 Base-Backbone interact. energy: -0.262 local terms energy: -210.132016 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -66.478 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -676.449222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.449222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.113711 (E_RNA) where: Base-Base interactions energy: -463.918 where: short stacking energy: -187.714 Base-Backbone interact. energy: -0.317 local terms energy: -213.879123 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -58.733 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -916.829526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.829526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.885594 (E_RNA) where: Base-Base interactions energy: -639.753 where: short stacking energy: -278.165 Base-Backbone interact. energy: -0.190 local terms energy: -283.942174 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -86.205 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -890.340168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.340168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.009437 (E_RNA) where: Base-Base interactions energy: -627.464 where: short stacking energy: -262.651 Base-Backbone interact. energy: 0.267 local terms energy: -263.812281 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -78.595 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -877.471468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.471468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.221350 (E_RNA) where: Base-Base interactions energy: -610.726 where: short stacking energy: -261.303 Base-Backbone interact. energy: -0.960 local terms energy: -272.535318 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -83.680 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -835.131844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.131844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.372018 (E_RNA) where: Base-Base interactions energy: -588.660 where: short stacking energy: -244.869 Base-Backbone interact. energy: 1.380 local terms energy: -256.091975 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -78.812 Dist. restrs. and SS energy: 8.240 (S_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: 158 Temperature: 1.100000 Total energy: -806.559793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.559793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.288402 (E_RNA) where: Base-Base interactions energy: -563.001 where: short stacking energy: -226.279 Base-Backbone interact. energy: -0.358 local terms energy: -250.928942 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -72.383 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -750.206504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.206504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.273535 (E_RNA) where: Base-Base interactions energy: -514.835 where: short stacking energy: -229.693 Base-Backbone interact. energy: -0.411 local terms energy: -241.026945 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -68.070 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -720.073067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.073067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.979171 (E_RNA) where: Base-Base interactions energy: -503.023 where: short stacking energy: -193.674 Base-Backbone interact. energy: -0.499 local terms energy: -223.457613 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -689.203824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.203824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.772554 (E_RNA) where: Base-Base interactions energy: -491.031 where: short stacking energy: -198.056 Base-Backbone interact. energy: -0.112 local terms energy: -206.629653 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: 8.569 (S_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: 158 Temperature: 1.300000 Total energy: -679.640571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.640571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.480313 (E_RNA) where: Base-Base interactions energy: -465.078 where: short stacking energy: -202.833 Base-Backbone interact. energy: -0.225 local terms energy: -222.176673 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -61.863 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -632.069950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.069950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.964131 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -188.830 Base-Backbone interact. energy: 0.246 local terms energy: -196.507458 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -901.448228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.448228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.771265 (E_RNA) where: Base-Base interactions energy: -635.548 where: short stacking energy: -272.862 Base-Backbone interact. energy: -0.160 local terms energy: -273.063198 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -80.393 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -900.603966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.603966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.932986 (E_RNA) where: Base-Base interactions energy: -624.556 where: short stacking energy: -257.324 Base-Backbone interact. energy: 2.993 local terms energy: -280.369911 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -76.905 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -880.873326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.873326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.770599 (E_RNA) where: Base-Base interactions energy: -612.140 where: short stacking energy: -260.268 Base-Backbone interact. energy: -0.163 local terms energy: -275.467219 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -88.380 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -839.891198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.891198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.460883 (E_RNA) where: Base-Base interactions energy: -587.974 where: short stacking energy: -262.087 Base-Backbone interact. energy: -0.195 local terms energy: -259.292123 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -84.512 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -813.691117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.691117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.580368 (E_RNA) where: Base-Base interactions energy: -562.764 where: short stacking energy: -242.384 Base-Backbone interact. energy: -0.923 local terms energy: -259.892575 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -74.033 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -754.882147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.882147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.642489 (E_RNA) where: Base-Base interactions energy: -538.473 where: short stacking energy: -236.810 Base-Backbone interact. energy: -0.345 local terms energy: -222.824829 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -731.703079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.703079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.508821 (E_RNA) where: Base-Base interactions energy: -501.105 where: short stacking energy: -224.469 Base-Backbone interact. energy: -0.330 local terms energy: -238.073493 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -718.870182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.870182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.424160 (E_RNA) where: Base-Base interactions energy: -484.207 where: short stacking energy: -204.456 Base-Backbone interact. energy: -2.795 local terms energy: -240.422013 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -65.437 Dist. restrs. and SS energy: 8.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -714.082786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.082786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.430370 (E_RNA) where: Base-Base interactions energy: -478.476 where: short stacking energy: -200.448 Base-Backbone interact. energy: -1.172 local terms energy: -242.782770 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -66.264 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -623.807133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.807133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.908434 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -160.875 Base-Backbone interact. energy: -1.471 local terms energy: -203.216426 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -900.438103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.438103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.249787 (E_RNA) where: Base-Base interactions energy: -631.419 where: short stacking energy: -257.402 Base-Backbone interact. energy: -0.406 local terms energy: -276.425408 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -55.870 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -79.628 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -874.835943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.835943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.776027 (E_RNA) where: Base-Base interactions energy: -608.127 where: short stacking energy: -258.686 Base-Backbone interact. energy: -0.511 local terms energy: -267.138255 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -79.123 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -869.268716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.268716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.726298 (E_RNA) where: Base-Base interactions energy: -610.823 where: short stacking energy: -258.785 Base-Backbone interact. energy: -0.119 local terms energy: -264.784750 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -80.498 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -850.446762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.446762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.818696 (E_RNA) where: Base-Base interactions energy: -589.244 where: short stacking energy: -258.650 Base-Backbone interact. energy: -0.392 local terms energy: -268.181889 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -77.936 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -814.437750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.437750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.575673 (E_RNA) where: Base-Base interactions energy: -569.571 where: short stacking energy: -230.102 Base-Backbone interact. energy: -0.464 local terms energy: -252.540663 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -77.819 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -747.819041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.819041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.052286 (E_RNA) where: Base-Base interactions energy: -535.891 where: short stacking energy: -222.571 Base-Backbone interact. energy: -1.230 local terms energy: -217.931694 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -728.248884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.248884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.032879 (E_RNA) where: Base-Base interactions energy: -506.817 where: short stacking energy: -207.919 Base-Backbone interact. energy: 0.138 local terms energy: -230.354295 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 8.784 (S_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: 160 Temperature: 1.250000 Total energy: -673.196355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.196355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.079056 (E_RNA) where: Base-Base interactions energy: -456.330 where: short stacking energy: -182.380 Base-Backbone interact. energy: -0.379 local terms energy: -222.370007 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -59.335 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -689.737149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.737149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.841980 (E_RNA) where: Base-Base interactions energy: -467.629 where: short stacking energy: -196.938 Base-Backbone interact. energy: -1.611 local terms energy: -228.602768 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -64.397 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -626.158026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.158026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.297696 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.497 local terms energy: -211.347637 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -898.360447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.360447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.455352 (E_RNA) where: Base-Base interactions energy: -633.964 where: short stacking energy: -260.188 Base-Backbone interact. energy: -1.369 local terms energy: -270.122442 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -80.832 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -908.192528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.192528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.194546 (E_RNA) where: Base-Base interactions energy: -642.340 where: short stacking energy: -268.013 Base-Backbone interact. energy: -0.684 local terms energy: -266.170896 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -79.494 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -852.908545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.908545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.432371 (E_RNA) where: Base-Base interactions energy: -587.316 where: short stacking energy: -253.873 Base-Backbone interact. energy: -0.435 local terms energy: -272.681470 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -80.005 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -830.532476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.532476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.451958 (E_RNA) where: Base-Base interactions energy: -584.434 where: short stacking energy: -240.516 Base-Backbone interact. energy: -1.129 local terms energy: -250.889146 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -74.740 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -822.294185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.294185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.577036 (E_RNA) where: Base-Base interactions energy: -578.962 where: short stacking energy: -238.611 Base-Backbone interact. energy: 2.495 local terms energy: -254.110166 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -77.223 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -728.418694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.418694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.678292 (E_RNA) where: Base-Base interactions energy: -513.573 where: short stacking energy: -218.527 Base-Backbone interact. energy: -0.245 local terms energy: -222.860319 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -69.213 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -736.473839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.473839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.913420 (E_RNA) where: Base-Base interactions energy: -505.750 where: short stacking energy: -222.864 Base-Backbone interact. energy: -1.177 local terms energy: -236.986439 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -69.246 Dist. restrs. and SS energy: 7.440 (S_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: 161 Temperature: 1.250000 Total energy: -677.454591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.454591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.922607 (E_RNA) where: Base-Base interactions energy: -468.044 where: short stacking energy: -202.769 Base-Backbone interact. energy: -1.397 local terms energy: -212.481728 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -61.476 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -657.135767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.135767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.222793 (E_RNA) where: Base-Base interactions energy: -451.160 where: short stacking energy: -193.347 Base-Backbone interact. energy: -1.198 local terms energy: -206.865237 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -626.439567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.439567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.404706 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.728 local terms energy: -205.609082 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -910.520049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.520049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.012540 (E_RNA) where: Base-Base interactions energy: -641.219 where: short stacking energy: -246.822 Base-Backbone interact. energy: -0.255 local terms energy: -269.538284 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -888.687100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.687100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.593525 (E_RNA) where: Base-Base interactions energy: -626.415 where: short stacking energy: -278.768 Base-Backbone interact. energy: 0.792 local terms energy: -270.969855 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -80.683 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -853.128307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.128307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.736361 (E_RNA) where: Base-Base interactions energy: -586.626 where: short stacking energy: -245.303 Base-Backbone interact. energy: 0.525 local terms energy: -274.634853 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -79.365 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -846.527283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.527283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.615581 (E_RNA) where: Base-Base interactions energy: -578.810 where: short stacking energy: -249.526 Base-Backbone interact. energy: -0.637 local terms energy: -275.168717 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -79.497 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -820.443515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.443515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.792523 (E_RNA) where: Base-Base interactions energy: -581.602 where: short stacking energy: -233.476 Base-Backbone interact. energy: -1.108 local terms energy: -245.082698 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -76.671 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -750.484332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.484332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.821183 (E_RNA) where: Base-Base interactions energy: -511.526 where: short stacking energy: -217.680 Base-Backbone interact. energy: -0.576 local terms energy: -245.719466 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -716.472037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.472037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.689414 (E_RNA) where: Base-Base interactions energy: -485.678 where: short stacking energy: -215.359 Base-Backbone interact. energy: -0.297 local terms energy: -237.714953 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -715.701179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.701179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.579070 (E_RNA) where: Base-Base interactions energy: -499.085 where: short stacking energy: -206.739 Base-Backbone interact. energy: -1.094 local terms energy: -224.399883 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -696.504934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.504934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.161783 (E_RNA) where: Base-Base interactions energy: -464.013 where: short stacking energy: -189.565 Base-Backbone interact. energy: -1.096 local terms energy: -233.053221 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -63.939 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -654.545761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.545761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.948562 (E_RNA) where: Base-Base interactions energy: -458.541 where: short stacking energy: -208.979 Base-Backbone interact. energy: -0.852 local terms energy: -197.555644 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -917.576254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.576254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.724109 (E_RNA) where: Base-Base interactions energy: -641.685 where: short stacking energy: -262.539 Base-Backbone interact. energy: 0.213 local terms energy: -277.251751 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -86.081 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -866.314412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.314412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.434671 (E_RNA) where: Base-Base interactions energy: -601.759 where: short stacking energy: -264.709 Base-Backbone interact. energy: -0.515 local terms energy: -272.160884 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -80.525 Dist. restrs. and SS energy: 8.120 (S_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: 163 Temperature: 1.000000 Total energy: -858.471607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.471607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.805482 (E_RNA) where: Base-Base interactions energy: -602.160 where: short stacking energy: -241.934 Base-Backbone interact. energy: -1.096 local terms energy: -262.549486 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -69.226 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -817.039053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.039053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.250108 (E_RNA) where: Base-Base interactions energy: -568.494 where: short stacking energy: -237.577 Base-Backbone interact. energy: -0.899 local terms energy: -255.856372 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -75.463 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -839.907369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.907369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.272210 (E_RNA) where: Base-Base interactions energy: -583.472 where: short stacking energy: -246.767 Base-Backbone interact. energy: 2.348 local terms energy: -266.149031 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -79.838 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -750.104428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.104428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.282920 (E_RNA) where: Base-Base interactions energy: -506.338 where: short stacking energy: -218.835 Base-Backbone interact. energy: -0.016 local terms energy: -252.928910 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -73.727 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -711.716421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.716421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.886764 (E_RNA) where: Base-Base interactions energy: -478.736 where: short stacking energy: -200.614 Base-Backbone interact. energy: -0.274 local terms energy: -240.877119 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -692.374832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.374832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.604890 (E_RNA) where: Base-Base interactions energy: -458.157 where: short stacking energy: -195.747 Base-Backbone interact. energy: -1.172 local terms energy: -241.276780 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -67.355 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -665.274640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.274640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.458295 (E_RNA) where: Base-Base interactions energy: -442.223 where: short stacking energy: -195.343 Base-Backbone interact. energy: -0.868 local terms energy: -224.367755 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -61.072 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -633.273819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.273819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.500335 (E_RNA) where: Base-Base interactions energy: -414.599 where: short stacking energy: -190.300 Base-Backbone interact. energy: -0.801 local terms energy: -220.100266 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -929.608060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.608060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.060844 (E_RNA) where: Base-Base interactions energy: -660.472 where: short stacking energy: -275.808 Base-Backbone interact. energy: -0.177 local terms energy: -269.412403 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -83.223 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -869.430325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.430325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.037639 (E_RNA) where: Base-Base interactions energy: -603.706 where: short stacking energy: -264.665 Base-Backbone interact. energy: -0.025 local terms energy: -274.307066 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -83.488 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -857.993704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.993704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.869375 (E_RNA) where: Base-Base interactions energy: -598.026 where: short stacking energy: -249.856 Base-Backbone interact. energy: -0.211 local terms energy: -267.632094 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -78.250 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -821.253274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.253274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.141176 (E_RNA) where: Base-Base interactions energy: -587.835 where: short stacking energy: -234.623 Base-Backbone interact. energy: -0.228 local terms energy: -242.078353 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -70.162 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -809.770545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.770545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.755341 (E_RNA) where: Base-Base interactions energy: -575.923 where: short stacking energy: -225.395 Base-Backbone interact. energy: -0.297 local terms energy: -240.535707 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -66.548 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -761.325581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.325581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.854049 (E_RNA) where: Base-Base interactions energy: -516.969 where: short stacking energy: -214.389 Base-Backbone interact. energy: -0.776 local terms energy: -251.109147 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -706.988040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.988040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.905622 (E_RNA) where: Base-Base interactions energy: -493.132 where: short stacking energy: -207.901 Base-Backbone interact. energy: -0.281 local terms energy: -220.493400 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -64.473 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -677.540694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.540694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.241124 (E_RNA) where: Base-Base interactions energy: -487.673 where: short stacking energy: -206.970 Base-Backbone interact. energy: -0.434 local terms energy: -197.134626 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -64.301 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -674.290398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.290398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.920939 (E_RNA) where: Base-Base interactions energy: -450.318 where: short stacking energy: -196.762 Base-Backbone interact. energy: -0.248 local terms energy: -225.355049 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -666.015951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.015951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.844522 (E_RNA) where: Base-Base interactions energy: -451.788 where: short stacking energy: -192.295 Base-Backbone interact. energy: -0.877 local terms energy: -216.178750 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -61.558 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -911.187763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.187763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.189838 (E_RNA) where: Base-Base interactions energy: -630.063 where: short stacking energy: -249.300 Base-Backbone interact. energy: -0.832 local terms energy: -281.294754 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -891.096788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.096788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.321990 (E_RNA) where: Base-Base interactions energy: -628.122 where: short stacking energy: -255.127 Base-Backbone interact. energy: -0.345 local terms energy: -270.855086 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -77.785 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -839.713008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.713008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.601219 (E_RNA) where: Base-Base interactions energy: -586.666 where: short stacking energy: -254.628 Base-Backbone interact. energy: -0.028 local terms energy: -258.906676 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -76.769 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -838.942969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.942969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.245390 (E_RNA) where: Base-Base interactions energy: -599.609 where: short stacking energy: -237.012 Base-Backbone interact. energy: -0.141 local terms energy: -246.495035 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -73.233 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. 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: -813.123245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.123245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.484694 (E_RNA) where: Base-Base interactions energy: -575.328 where: short stacking energy: -240.761 Base-Backbone interact. energy: 0.834 local terms energy: -246.990877 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -75.762 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -786.466152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.466152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.181530 (E_RNA) where: Base-Base interactions energy: -548.229 where: short stacking energy: -239.043 Base-Backbone interact. energy: 1.369 local terms energy: -245.320851 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -75.379 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -727.857019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.857019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.949362 (E_RNA) where: Base-Base interactions energy: -508.630 where: short stacking energy: -215.740 Base-Backbone interact. energy: -0.425 local terms energy: -224.894320 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -65.065 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -699.329880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.329880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.732391 (E_RNA) where: Base-Base interactions energy: -466.864 where: short stacking energy: -202.242 Base-Backbone interact. energy: -0.678 local terms energy: -233.189980 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -61.044 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -626.613576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.613576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.880273 (E_RNA) where: Base-Base interactions energy: -427.371 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.154 local terms energy: -203.355146 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -643.058070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.058070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.597755 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -180.553 Base-Backbone interact. energy: -1.161 local terms energy: -221.847198 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -921.456261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.456261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.331687 (E_RNA) where: Base-Base interactions energy: -635.671 where: short stacking energy: -273.159 Base-Backbone interact. energy: -0.304 local terms energy: -293.357352 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -84.953 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -889.537530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.537530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.582465 (E_RNA) where: Base-Base interactions energy: -618.663 where: short stacking energy: -268.897 Base-Backbone interact. energy: -1.200 local terms energy: -270.718880 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -85.107 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -869.343087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.343087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.621357 (E_RNA) where: Base-Base interactions energy: -600.328 where: short stacking energy: -268.091 Base-Backbone interact. energy: -0.197 local terms energy: -277.096469 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -84.141 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -846.331063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.331063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.891224 (E_RNA) where: Base-Base interactions energy: -575.792 where: short stacking energy: -250.438 Base-Backbone interact. energy: -0.426 local terms energy: -276.672726 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -78.728 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -813.107817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.107817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.762193 (E_RNA) where: Base-Base interactions energy: -583.924 where: short stacking energy: -257.570 Base-Backbone interact. energy: -0.045 local terms energy: -237.793186 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -76.414 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -774.096225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.096225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.352640 (E_RNA) where: Base-Base interactions energy: -522.400 where: short stacking energy: -231.593 Base-Backbone interact. energy: -0.769 local terms energy: -257.184462 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -78.029 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -734.213744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.213744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.815336 (E_RNA) where: Base-Base interactions energy: -513.632 where: short stacking energy: -219.116 Base-Backbone interact. energy: -0.344 local terms energy: -221.839331 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -680.914405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.914405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.543394 (E_RNA) where: Base-Base interactions energy: -458.105 where: short stacking energy: -191.985 Base-Backbone interact. energy: 1.611 local terms energy: -226.048717 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -656.297754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.297754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.578352 (E_RNA) where: Base-Base interactions energy: -447.178 where: short stacking energy: -196.253 Base-Backbone interact. energy: -1.091 local terms energy: -214.309419 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -602.888693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.888693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525158 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -163.466 Base-Backbone interact. energy: -1.113 local terms energy: -189.373369 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -908.509408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.509408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.969358 (E_RNA) where: Base-Base interactions energy: -633.827 where: short stacking energy: -256.066 Base-Backbone interact. energy: -0.147 local terms energy: -281.995825 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -83.644 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -905.945762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.945762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.642745 (E_RNA) where: Base-Base interactions energy: -635.204 where: short stacking energy: -274.622 Base-Backbone interact. energy: -0.112 local terms energy: -271.326940 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -59.138 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -84.242 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -855.161147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.161147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.102205 (E_RNA) where: Base-Base interactions energy: -598.472 where: short stacking energy: -265.894 Base-Backbone interact. energy: -0.016 local terms energy: -264.614720 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -86.576 Dist. restrs. and SS energy: 7.941 (S_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: 167 Temperature: 1.050000 Total energy: -851.762138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.762138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.970608 (E_RNA) where: Base-Base interactions energy: -595.797 where: short stacking energy: -258.359 Base-Backbone interact. energy: 0.742 local terms energy: -263.915314 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -79.768 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -790.040673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.040673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.341859 (E_RNA) where: Base-Base interactions energy: -572.374 where: short stacking energy: -243.645 Base-Backbone interact. energy: -0.723 local terms energy: -225.244207 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -781.860654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.860654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.089383 (E_RNA) where: Base-Base interactions energy: -535.589 where: short stacking energy: -234.893 Base-Backbone interact. energy: -0.953 local terms energy: -254.547086 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -68.358 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -726.268207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.268207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.341769 (E_RNA) where: Base-Base interactions energy: -487.651 where: short stacking energy: -219.888 Base-Backbone interact. energy: -0.138 local terms energy: -240.553112 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -72.077 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -660.535465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.535465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.039658 (E_RNA) where: Base-Base interactions energy: -457.474 where: short stacking energy: -194.792 Base-Backbone interact. energy: -0.626 local terms energy: -211.940494 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -667.452133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.452133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.292687 (E_RNA) where: Base-Base interactions energy: -454.622 where: short stacking energy: -188.917 Base-Backbone interact. energy: -0.443 local terms energy: -215.227851 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -571.909418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.909418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.118345 (E_RNA) where: Base-Base interactions energy: -386.293 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.020 local terms energy: -187.805485 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -917.349707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.349707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.245119 (E_RNA) where: Base-Base interactions energy: -631.737 where: short stacking energy: -270.472 Base-Backbone interact. energy: -0.949 local terms energy: -290.559136 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -86.123 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -882.719079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.719079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.149496 (E_RNA) where: Base-Base interactions energy: -600.216 where: short stacking energy: -254.791 Base-Backbone interact. energy: -0.581 local terms energy: -283.352497 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -84.282 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -841.484687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.484687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.899284 (E_RNA) where: Base-Base interactions energy: -586.924 where: short stacking energy: -255.783 Base-Backbone interact. energy: -0.716 local terms energy: -262.259538 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -75.701 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -845.646116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.646116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.955414 (E_RNA) where: Base-Base interactions energy: -600.228 where: short stacking energy: -268.569 Base-Backbone interact. energy: -1.204 local terms energy: -251.523529 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -80.840 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. 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: -831.697090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.697090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.540897 (E_RNA) where: Base-Base interactions energy: -579.378 where: short stacking energy: -247.441 Base-Backbone interact. energy: -1.273 local terms energy: -258.889823 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -80.365 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -754.026390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.026390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.896505 (E_RNA) where: Base-Base interactions energy: -526.192 where: short stacking energy: -218.090 Base-Backbone interact. energy: -0.366 local terms energy: -235.338829 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -70.835 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -714.530583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.530583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.943287 (E_RNA) where: Base-Base interactions energy: -502.601 where: short stacking energy: -220.424 Base-Backbone interact. energy: -0.527 local terms energy: -213.815310 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -75.172 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -687.916651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.916651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.328266 (E_RNA) where: Base-Base interactions energy: -479.664 where: short stacking energy: -192.179 Base-Backbone interact. energy: -0.028 local terms energy: -209.636293 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -663.435874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.435874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.735384 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -189.182 Base-Backbone interact. energy: 3.558 local terms energy: -237.007218 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -579.497575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528017 (E_RNA) where: Base-Base interactions energy: -385.517 where: short stacking energy: -167.861 Base-Backbone interact. energy: 1.516 local terms energy: -199.527128 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -899.623974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.623974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.953925 (E_RNA) where: Base-Base interactions energy: -615.265 where: short stacking energy: -264.717 Base-Backbone interact. energy: 0.492 local terms energy: -290.180613 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -84.635 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -879.474900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.474900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.216582 (E_RNA) where: Base-Base interactions energy: -604.409 where: short stacking energy: -256.092 Base-Backbone interact. energy: -0.422 local terms energy: -275.386178 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -85.935 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -883.395197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.395197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.370532 (E_RNA) where: Base-Base interactions energy: -617.353 where: short stacking energy: -261.691 Base-Backbone interact. energy: -1.189 local terms energy: -271.828343 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -86.028 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -836.066905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.066905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.617515 (E_RNA) where: Base-Base interactions energy: -583.330 where: short stacking energy: -244.908 Base-Backbone interact. energy: -0.284 local terms energy: -259.003376 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -77.563 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -804.359697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.359697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.573644 (E_RNA) where: Base-Base interactions energy: -572.916 where: short stacking energy: -260.002 Base-Backbone interact. energy: -0.301 local terms energy: -238.355801 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -78.275 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -742.797562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.797562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.072476 (E_RNA) where: Base-Base interactions energy: -520.237 where: short stacking energy: -216.598 Base-Backbone interact. energy: 1.091 local terms energy: -230.926099 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -69.308 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -722.007054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.007054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.012251 (E_RNA) where: Base-Base interactions energy: -492.426 where: short stacking energy: -226.585 Base-Backbone interact. energy: -0.054 local terms energy: -230.532148 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -653.202686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.202686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.423455 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -174.837 Base-Backbone interact. energy: 1.371 local terms energy: -219.293226 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -671.104826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.104826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.801765 (E_RNA) where: Base-Base interactions energy: -465.572 where: short stacking energy: -196.877 Base-Backbone interact. energy: -1.787 local terms energy: -205.442924 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -66.282 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -576.592603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.592603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275956 (E_RNA) where: Base-Base interactions energy: -385.948 where: short stacking energy: -153.766 Base-Backbone interact. energy: 1.522 local terms energy: -193.849753 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -890.459258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.459258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.462387 (E_RNA) where: Base-Base interactions energy: -610.392 where: short stacking energy: -245.686 Base-Backbone interact. energy: -0.178 local terms energy: -287.891869 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -55.086 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -85.980 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -876.763596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.763596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.968177 (E_RNA) where: Base-Base interactions energy: -612.254 where: short stacking energy: -258.534 Base-Backbone interact. energy: -0.454 local terms energy: -265.259375 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -79.213 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -831.989621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.989621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.368672 (E_RNA) where: Base-Base interactions energy: -588.737 where: short stacking energy: -236.075 Base-Backbone interact. energy: 3.251 local terms energy: -254.882204 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -70.885 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -855.002867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.002867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.323229 (E_RNA) where: Base-Base interactions energy: -586.590 where: short stacking energy: -251.881 Base-Backbone interact. energy: -0.685 local terms energy: -275.048331 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -81.439 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -770.108687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.108687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.852998 (E_RNA) where: Base-Base interactions energy: -539.812 where: short stacking energy: -224.226 Base-Backbone interact. energy: 0.148 local terms energy: -238.189252 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -69.100 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -797.488789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.488789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.520506 (E_RNA) where: Base-Base interactions energy: -554.377 where: short stacking energy: -231.017 Base-Backbone interact. energy: -0.230 local terms energy: -250.913428 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -70.995 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -683.742686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.742686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.410306 (E_RNA) where: Base-Base interactions energy: -451.581 where: short stacking energy: -200.808 Base-Backbone interact. energy: -0.510 local terms energy: -233.319280 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -714.646368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.646368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.541550 (E_RNA) where: Base-Base interactions energy: -473.037 where: short stacking energy: -207.300 Base-Backbone interact. energy: -0.284 local terms energy: -242.220292 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -62.094 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -665.431090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.431090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.491157 (E_RNA) where: Base-Base interactions energy: -441.493 where: short stacking energy: -190.797 Base-Backbone interact. energy: -0.524 local terms energy: -226.474723 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -574.197000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.197000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.216514 (E_RNA) where: Base-Base interactions energy: -380.167 where: short stacking energy: -136.761 Base-Backbone interact. energy: -0.449 local terms energy: -200.599625 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -903.653778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.653778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.633382 (E_RNA) where: Base-Base interactions energy: -627.923 where: short stacking energy: -260.024 Base-Backbone interact. energy: -0.121 local terms energy: -282.588969 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -86.340 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -862.129059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.129059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.432939 (E_RNA) where: Base-Base interactions energy: -598.456 where: short stacking energy: -251.230 Base-Backbone interact. energy: -1.274 local terms energy: -269.703461 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -74.492 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -871.054571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.054571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.940565 (E_RNA) where: Base-Base interactions energy: -615.451 where: short stacking energy: -260.379 Base-Backbone interact. energy: -0.489 local terms energy: -256.000943 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -77.528 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -838.327982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.327982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.286668 (E_RNA) where: Base-Base interactions energy: -580.250 where: short stacking energy: -256.030 Base-Backbone interact. energy: -0.761 local terms energy: -265.276248 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -84.906 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -778.464114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.464114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.744601 (E_RNA) where: Base-Base interactions energy: -526.729 where: short stacking energy: -241.849 Base-Backbone interact. energy: -0.943 local terms energy: -258.072118 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -77.550 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -736.203785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.203785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.171896 (E_RNA) where: Base-Base interactions energy: -498.056 where: short stacking energy: -215.047 Base-Backbone interact. energy: -0.843 local terms energy: -239.272853 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -765.710778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.710778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.616955 (E_RNA) where: Base-Base interactions energy: -533.254 where: short stacking energy: -232.182 Base-Backbone interact. energy: -0.333 local terms energy: -240.029410 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -681.123393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.123393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.556872 (E_RNA) where: Base-Base interactions energy: -460.711 where: short stacking energy: -205.020 Base-Backbone interact. energy: -0.979 local terms energy: -220.867029 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -63.785 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -673.942319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.942319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.628545 (E_RNA) where: Base-Base interactions energy: -456.517 where: short stacking energy: -202.826 Base-Backbone interact. energy: -0.982 local terms energy: -218.129713 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -61.570 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -557.131005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.131005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.630776 (E_RNA) where: Base-Base interactions energy: -387.563 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.243 local terms energy: -172.824422 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -912.479584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.479584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.542761 (E_RNA) where: Base-Base interactions energy: -632.233 where: short stacking energy: -278.227 Base-Backbone interact. energy: -0.523 local terms energy: -286.786494 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -82.834 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -864.703436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.703436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.379671 (E_RNA) where: Base-Base interactions energy: -599.679 where: short stacking energy: -256.901 Base-Backbone interact. energy: -0.872 local terms energy: -272.828496 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -80.209 Dist. restrs. and SS energy: 8.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -885.088982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.088982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.112885 (E_RNA) where: Base-Base interactions energy: -606.354 where: short stacking energy: -268.532 Base-Backbone interact. energy: -0.916 local terms energy: -278.843215 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -85.220 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -835.862264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.862264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.396849 (E_RNA) where: Base-Base interactions energy: -581.788 where: short stacking energy: -262.863 Base-Backbone interact. energy: -0.380 local terms energy: -260.229119 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -82.284 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -761.685520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.685520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.468340 (E_RNA) where: Base-Base interactions energy: -512.145 where: short stacking energy: -227.025 Base-Backbone interact. energy: -0.135 local terms energy: -251.187758 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -66.549 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -764.265560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.265560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.434961 (E_RNA) where: Base-Base interactions energy: -517.341 where: short stacking energy: -210.966 Base-Backbone interact. energy: 0.271 local terms energy: -254.364709 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -765.303363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.303363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.724503 (E_RNA) where: Base-Base interactions energy: -545.381 where: short stacking energy: -212.360 Base-Backbone interact. energy: -0.518 local terms energy: -226.825209 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -62.543 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -672.518754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.518754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.704207 (E_RNA) where: Base-Base interactions energy: -450.823 where: short stacking energy: -190.221 Base-Backbone interact. energy: -0.926 local terms energy: -221.955174 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -642.089770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.089770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.372246 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -185.886 Base-Backbone interact. energy: -1.232 local terms energy: -218.512410 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -630.973643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.973643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.997363 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -183.906 Base-Backbone interact. energy: -0.053 local terms energy: -202.335118 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -890.429771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.429771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.123025 (E_RNA) where: Base-Base interactions energy: -619.676 where: short stacking energy: -259.972 Base-Backbone interact. energy: -0.039 local terms energy: -278.408091 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -84.995 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -890.349211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.349211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.264086 (E_RNA) where: Base-Base interactions energy: -617.549 where: short stacking energy: -275.242 Base-Backbone interact. energy: -0.593 local terms energy: -273.121721 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -82.968 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -837.639046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.639046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.718503 (E_RNA) where: Base-Base interactions energy: -583.196 where: short stacking energy: -243.342 Base-Backbone interact. energy: -0.262 local terms energy: -262.260933 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -79.460 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -840.954983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.954983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.169669 (E_RNA) where: Base-Base interactions energy: -574.597 where: short stacking energy: -263.383 Base-Backbone interact. energy: -1.558 local terms energy: -272.015285 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -84.639 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -719.492223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.492223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.347047 (E_RNA) where: Base-Base interactions energy: -507.616 where: short stacking energy: -210.610 Base-Backbone interact. energy: -0.040 local terms energy: -213.691064 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -62.946 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -807.062923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.062923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.678730 (E_RNA) where: Base-Base interactions energy: -547.797 where: short stacking energy: -227.969 Base-Backbone interact. energy: -1.324 local terms energy: -265.557454 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -74.984 Dist. restrs. and SS energy: 7.616 (S_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: 173 Temperature: 1.200000 Total energy: -738.807598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.807598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.735173 (E_RNA) where: Base-Base interactions energy: -505.885 where: short stacking energy: -208.185 Base-Backbone interact. energy: 2.127 local terms energy: -243.977745 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: 8.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -697.475076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.475076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.479005 (E_RNA) where: Base-Base interactions energy: -480.698 where: short stacking energy: -199.009 Base-Backbone interact. energy: -0.748 local terms energy: -224.032677 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -64.703 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -620.888385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.888385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.225453 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -175.482 Base-Backbone interact. energy: 0.028 local terms energy: -200.346961 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -620.103106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.103106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.721708 (E_RNA) where: Base-Base interactions energy: -439.683 where: short stacking energy: -179.592 Base-Backbone interact. energy: 7.963 local terms energy: -195.001726 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -920.044846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.044846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.490612 (E_RNA) where: Base-Base interactions energy: -640.269 where: short stacking energy: -271.876 Base-Backbone interact. energy: -0.563 local terms energy: -285.658527 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -85.344 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -868.405852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.405852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.969592 (E_RNA) where: Base-Base interactions energy: -593.678 where: short stacking energy: -257.913 Base-Backbone interact. energy: -0.340 local terms energy: -274.951315 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -76.103 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -854.043253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.043253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.118214 (E_RNA) where: Base-Base interactions energy: -598.900 where: short stacking energy: -268.383 Base-Backbone interact. energy: -1.600 local terms energy: -261.617691 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -80.924 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -826.890361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.890361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.172627 (E_RNA) where: Base-Base interactions energy: -585.329 where: short stacking energy: -233.498 Base-Backbone interact. energy: -0.101 local terms energy: -249.742331 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 8.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -811.054023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.054023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.131639 (E_RNA) where: Base-Base interactions energy: -573.860 where: short stacking energy: -240.137 Base-Backbone interact. energy: -0.412 local terms energy: -241.859957 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -76.351 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -745.448367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.448367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.337571 (E_RNA) where: Base-Base interactions energy: -502.393 where: short stacking energy: -217.245 Base-Backbone interact. energy: -0.084 local terms energy: -244.860420 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -745.605351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.605351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.474224 (E_RNA) where: Base-Base interactions energy: -522.815 where: short stacking energy: -213.851 Base-Backbone interact. energy: 2.211 local terms energy: -232.870691 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -71.264 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -717.065884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.065884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.754380 (E_RNA) where: Base-Base interactions energy: -477.115 where: short stacking energy: -191.142 Base-Backbone interact. energy: -0.708 local terms energy: -243.931395 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -632.644580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.644580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.946832 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -190.840 Base-Backbone interact. energy: 4.751 local terms energy: -205.301146 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -607.900037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.900037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.728208 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -187.241 Base-Backbone interact. energy: 1.045 local terms energy: -196.602764 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 1.828 (S_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: 175 Temperature: 0.900000 Total energy: -908.791425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.791425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.104743 (E_RNA) where: Base-Base interactions energy: -642.590 where: short stacking energy: -277.191 Base-Backbone interact. energy: -0.421 local terms energy: -272.093700 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -84.209 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -880.434200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.434200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.020681 (E_RNA) where: Base-Base interactions energy: -607.185 where: short stacking energy: -253.277 Base-Backbone interact. energy: -0.076 local terms energy: -279.760236 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -85.062 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -869.723816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.723816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.510028 (E_RNA) where: Base-Base interactions energy: -601.572 where: short stacking energy: -262.904 Base-Backbone interact. energy: 0.911 local terms energy: -269.848239 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -829.861566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.861566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.600235 (E_RNA) where: Base-Base interactions energy: -580.775 where: short stacking energy: -246.983 Base-Backbone interact. energy: -1.120 local terms energy: -252.705639 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -77.302 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -815.310972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.310972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.910435 (E_RNA) where: Base-Base interactions energy: -583.098 where: short stacking energy: -233.518 Base-Backbone interact. energy: 0.709 local terms energy: -240.521723 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -71.415 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -742.729563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.729563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.774048 (E_RNA) where: Base-Base interactions energy: -506.026 where: short stacking energy: -226.828 Base-Backbone interact. energy: -0.211 local terms energy: -242.536664 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -71.894 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -707.062968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.062968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.905557 (E_RNA) where: Base-Base interactions energy: -474.364 where: short stacking energy: -205.597 Base-Backbone interact. energy: -1.414 local terms energy: -235.127987 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -672.249656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.249656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.196683 (E_RNA) where: Base-Base interactions energy: -455.610 where: short stacking energy: -187.108 Base-Backbone interact. energy: 0.764 local terms energy: -219.350241 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -57.517 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -678.961463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.961463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.894721 (E_RNA) where: Base-Base interactions energy: -461.993 where: short stacking energy: -204.325 Base-Backbone interact. energy: 1.181 local terms energy: -226.083224 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -60.360 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -646.745604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.745604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.859217 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -183.035 Base-Backbone interact. energy: -2.010 local terms energy: -223.652291 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -59.795 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -926.653076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.653076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.703269 (E_RNA) where: Base-Base interactions energy: -644.466 where: short stacking energy: -275.063 Base-Backbone interact. energy: -0.270 local terms energy: -287.967417 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -83.980 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -867.241799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.241799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.469900 (E_RNA) where: Base-Base interactions energy: -588.329 where: short stacking energy: -262.536 Base-Backbone interact. energy: -0.444 local terms energy: -284.696645 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -80.791 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -855.104533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.104533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.702439 (E_RNA) where: Base-Base interactions energy: -598.280 where: short stacking energy: -258.491 Base-Backbone interact. energy: -0.204 local terms energy: -257.218441 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -82.189 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -867.473631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.473631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.441321 (E_RNA) where: Base-Base interactions energy: -605.767 where: short stacking energy: -266.408 Base-Backbone interact. energy: -0.280 local terms energy: -262.394125 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -81.335 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -819.685552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.685552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.452872 (E_RNA) where: Base-Base interactions energy: -566.093 where: short stacking energy: -245.055 Base-Backbone interact. energy: -0.103 local terms energy: -262.257536 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -78.933 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -732.273244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.273244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.117800 (E_RNA) where: Base-Base interactions energy: -512.131 where: short stacking energy: -220.836 Base-Backbone interact. energy: 0.783 local terms energy: -229.769782 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -71.912 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -699.164901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.164901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.617903 (E_RNA) where: Base-Base interactions energy: -485.143 where: short stacking energy: -218.279 Base-Backbone interact. energy: -0.161 local terms energy: -218.314127 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -59.978 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -653.032934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.032934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.900969 (E_RNA) where: Base-Base interactions energy: -460.882 where: short stacking energy: -196.199 Base-Backbone interact. energy: -0.868 local terms energy: -193.151145 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -679.451309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.451309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.705800 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -192.799 Base-Backbone interact. energy: -0.297 local terms energy: -238.148320 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -57.978 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -671.355904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.355904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.455607 (E_RNA) where: Base-Base interactions energy: -454.502 where: short stacking energy: -198.632 Base-Backbone interact. energy: -0.333 local terms energy: -223.620258 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -932.460681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.460681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.409904 (E_RNA) where: Base-Base interactions energy: -653.641 where: short stacking energy: -282.208 Base-Backbone interact. energy: -0.377 local terms energy: -284.391866 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -85.994 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -884.403490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.403490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.930791 (E_RNA) where: Base-Base interactions energy: -609.143 where: short stacking energy: -264.812 Base-Backbone interact. energy: -0.577 local terms energy: -275.210514 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -79.029 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -854.667040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.667040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.210971 (E_RNA) where: Base-Base interactions energy: -586.187 where: short stacking energy: -270.613 Base-Backbone interact. energy: -0.251 local terms energy: -275.772980 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -83.287 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -862.183801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.183801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.768587 (E_RNA) where: Base-Base interactions energy: -595.717 where: short stacking energy: -254.684 Base-Backbone interact. energy: -1.042 local terms energy: -266.009396 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -84.741 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -804.089388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.089388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.890134 (E_RNA) where: Base-Base interactions energy: -565.692 where: short stacking energy: -226.294 Base-Backbone interact. energy: 0.633 local terms energy: -246.830854 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -64.836 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -738.495229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.495229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.230557 (E_RNA) where: Base-Base interactions energy: -508.155 where: short stacking energy: -223.426 Base-Backbone interact. energy: -0.196 local terms energy: -231.879313 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -67.141 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -715.515970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.515970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.551084 (E_RNA) where: Base-Base interactions energy: -488.546 where: short stacking energy: -211.206 Base-Backbone interact. energy: -0.084 local terms energy: -234.920430 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -705.408839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.408839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.208504 (E_RNA) where: Base-Base interactions energy: -485.962 where: short stacking energy: -210.983 Base-Backbone interact. energy: -1.319 local terms energy: -218.928209 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -63.673 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -631.668089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.668089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.839968 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -190.025 Base-Backbone interact. energy: -0.154 local terms energy: -208.806777 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -655.547965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.547965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.190957 (E_RNA) where: Base-Base interactions energy: -445.828 where: short stacking energy: -197.211 Base-Backbone interact. energy: 1.238 local terms energy: -212.600740 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -61.775 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -916.080277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.080277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.350208 (E_RNA) where: Base-Base interactions energy: -643.894 where: short stacking energy: -273.286 Base-Backbone interact. energy: -0.397 local terms energy: -279.059716 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -83.218 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -890.765506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.765506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.903229 (E_RNA) where: Base-Base interactions energy: -615.517 where: short stacking energy: -282.368 Base-Backbone interact. energy: -0.440 local terms energy: -275.946757 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -88.152 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -870.660112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.660112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.742250 (E_RNA) where: Base-Base interactions energy: -599.145 where: short stacking energy: -263.552 Base-Backbone interact. energy: -0.430 local terms energy: -272.166715 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -79.641 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -853.623432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.623432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.147871 (E_RNA) where: Base-Base interactions energy: -600.676 where: short stacking energy: -260.918 Base-Backbone interact. energy: 1.691 local terms energy: -262.163528 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -78.501 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -812.570137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.570137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.038077 (E_RNA) where: Base-Base interactions energy: -570.907 where: short stacking energy: -242.798 Base-Backbone interact. energy: -1.285 local terms energy: -248.846724 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -74.441 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -749.713807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.713807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.622437 (E_RNA) where: Base-Base interactions energy: -499.357 where: short stacking energy: -241.610 Base-Backbone interact. energy: -0.226 local terms energy: -252.040141 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -73.871 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -747.476520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.476520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.931699 (E_RNA) where: Base-Base interactions energy: -501.045 where: short stacking energy: -219.487 Base-Backbone interact. energy: -1.306 local terms energy: -246.580496 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -717.094243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.094243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.284832 (E_RNA) where: Base-Base interactions energy: -493.555 where: short stacking energy: -207.695 Base-Backbone interact. energy: -0.498 local terms energy: -230.231580 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -683.686401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.686401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.017192 (E_RNA) where: Base-Base interactions energy: -492.342 where: short stacking energy: -200.290 Base-Backbone interact. energy: -1.102 local terms energy: -197.573301 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -610.512967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.512967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.531293 (E_RNA) where: Base-Base interactions energy: -402.732 where: short stacking energy: -152.703 Base-Backbone interact. energy: -1.030 local terms energy: -211.769122 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -911.624775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.624775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.767436 (E_RNA) where: Base-Base interactions energy: -633.894 where: short stacking energy: -274.408 Base-Backbone interact. energy: 0.320 local terms energy: -285.193429 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -79.369 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -875.798038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.798038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.898057 (E_RNA) where: Base-Base interactions energy: -597.230 where: short stacking energy: -267.356 Base-Backbone interact. energy: -0.018 local terms energy: -279.650356 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -81.565 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -868.449556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.449556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.351563 (E_RNA) where: Base-Base interactions energy: -595.842 where: short stacking energy: -261.676 Base-Backbone interact. energy: 0.535 local terms energy: -276.044086 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -63.392 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -83.603 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -833.433704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.433704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.633211 (E_RNA) where: Base-Base interactions energy: -578.139 where: short stacking energy: -247.720 Base-Backbone interact. energy: -0.342 local terms energy: -262.153011 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -74.304 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: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -810.181543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.181543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.904377 (E_RNA) where: Base-Base interactions energy: -576.266 where: short stacking energy: -246.726 Base-Backbone interact. energy: -0.403 local terms energy: -242.235312 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -78.364 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -733.135239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.135239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.358581 (E_RNA) where: Base-Base interactions energy: -493.631 where: short stacking energy: -222.509 Base-Backbone interact. energy: -0.008 local terms energy: -241.720016 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -72.861 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -742.392606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.392606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.287944 (E_RNA) where: Base-Base interactions energy: -509.997 where: short stacking energy: -213.312 Base-Backbone interact. energy: -0.749 local terms energy: -233.541943 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -69.798 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -723.633865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.633865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.316856 (E_RNA) where: Base-Base interactions energy: -502.266 where: short stacking energy: -232.453 Base-Backbone interact. energy: -0.013 local terms energy: -228.038143 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -77.128 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -676.457341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.457341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.626488 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -186.747 Base-Backbone interact. energy: -0.613 local terms energy: -230.235420 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -611.743712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.743712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.740372 (E_RNA) where: Base-Base interactions energy: -435.374 where: short stacking energy: -192.187 Base-Backbone interact. energy: -0.891 local terms energy: -180.475176 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -899.341990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.341990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.911446 (E_RNA) where: Base-Base interactions energy: -611.306 where: short stacking energy: -283.153 Base-Backbone interact. energy: -0.573 local terms energy: -289.032889 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -83.603 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -885.939960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.939960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.380972 (E_RNA) where: Base-Base interactions energy: -607.980 where: short stacking energy: -247.242 Base-Backbone interact. energy: -0.386 local terms energy: -286.015770 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -44.895 tors. eta vs tors. theta energy: -83.533 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -862.629782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.629782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.222520 (E_RNA) where: Base-Base interactions energy: -588.950 where: short stacking energy: -261.868 Base-Backbone interact. energy: 2.693 local terms energy: -277.964990 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -84.749 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -842.579849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.579849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.418623 (E_RNA) where: Base-Base interactions energy: -575.159 where: short stacking energy: -249.863 Base-Backbone interact. energy: 1.342 local terms energy: -275.601948 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -81.454 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -801.763122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.763122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.307206 (E_RNA) where: Base-Base interactions energy: -564.348 where: short stacking energy: -234.954 Base-Backbone interact. energy: -0.980 local terms energy: -244.979411 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -75.573 Dist. restrs. and SS energy: 8.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -773.273570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.273570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.196351 (E_RNA) where: Base-Base interactions energy: -512.047 where: short stacking energy: -221.817 Base-Backbone interact. energy: 0.160 local terms energy: -262.309292 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -74.299 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -740.279964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.279964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.805233 (E_RNA) where: Base-Base interactions energy: -500.909 where: short stacking energy: -214.496 Base-Backbone interact. energy: -0.273 local terms energy: -246.623433 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -716.765978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.765978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.909029 (E_RNA) where: Base-Base interactions energy: -495.133 where: short stacking energy: -202.280 Base-Backbone interact. energy: 1.142 local terms energy: -224.917382 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -665.618802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.618802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.949853 (E_RNA) where: Base-Base interactions energy: -461.382 where: short stacking energy: -183.029 Base-Backbone interact. energy: -0.545 local terms energy: -211.022459 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -581.481441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.481441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990124 (E_RNA) where: Base-Base interactions energy: -417.421 where: short stacking energy: -165.625 Base-Backbone interact. energy: -1.010 local terms energy: -173.559114 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 10.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -896.499509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.499509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.205417 (E_RNA) where: Base-Base interactions energy: -620.577 where: short stacking energy: -276.035 Base-Backbone interact. energy: -1.599 local terms energy: -275.029470 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -81.911 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -893.002719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.002719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.655966 (E_RNA) where: Base-Base interactions energy: -611.326 where: short stacking energy: -263.541 Base-Backbone interact. energy: -1.156 local terms energy: -287.174006 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -86.509 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -886.231270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.231270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.069971 (E_RNA) where: Base-Base interactions energy: -611.500 where: short stacking energy: -273.896 Base-Backbone interact. energy: -0.583 local terms energy: -274.986821 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -85.891 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -812.654741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.654741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.221072 (E_RNA) where: Base-Base interactions energy: -562.266 where: short stacking energy: -232.730 Base-Backbone interact. energy: -0.226 local terms energy: -258.728740 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -74.381 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -826.250228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.250228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.650624 (E_RNA) where: Base-Base interactions energy: -584.397 where: short stacking energy: -250.175 Base-Backbone interact. energy: -0.379 local terms energy: -247.875235 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -748.471820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.471820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.724169 (E_RNA) where: Base-Base interactions energy: -505.729 where: short stacking energy: -229.954 Base-Backbone interact. energy: -0.311 local terms energy: -243.685134 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -73.427 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -714.782473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.782473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.580570 (E_RNA) where: Base-Base interactions energy: -493.983 where: short stacking energy: -214.850 Base-Backbone interact. energy: -0.156 local terms energy: -227.440757 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -667.740662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.740662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.107127 (E_RNA) where: Base-Base interactions energy: -455.087 where: short stacking energy: -204.486 Base-Backbone interact. energy: -1.816 local terms energy: -216.204745 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -57.928 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -691.987966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.987966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.920202 (E_RNA) where: Base-Base interactions energy: -472.415 where: short stacking energy: -198.774 Base-Backbone interact. energy: -1.175 local terms energy: -220.329811 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -60.699 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -631.584627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.584627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.973193 (E_RNA) where: Base-Base interactions energy: -453.686 where: short stacking energy: -181.144 Base-Backbone interact. energy: 1.139 local terms energy: -187.425833 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -921.846265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.846265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.663186 (E_RNA) where: Base-Base interactions energy: -647.580 where: short stacking energy: -270.174 Base-Backbone interact. energy: -0.055 local terms energy: -281.028143 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -86.672 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -883.780157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.780157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.319804 (E_RNA) where: Base-Base interactions energy: -608.378 where: short stacking energy: -271.478 Base-Backbone interact. energy: -0.377 local terms energy: -275.565101 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -82.433 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -832.946721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.946721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.671106 (E_RNA) where: Base-Base interactions energy: -584.405 where: short stacking energy: -249.652 Base-Backbone interact. energy: -0.479 local terms energy: -255.786340 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -842.957854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.957854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.954420 (E_RNA) where: Base-Base interactions energy: -580.839 where: short stacking energy: -251.481 Base-Backbone interact. energy: -1.160 local terms energy: -262.955117 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -82.485 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -816.253894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.253894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.434107 (E_RNA) where: Base-Base interactions energy: -568.207 where: short stacking energy: -250.686 Base-Backbone interact. energy: -0.651 local terms energy: -253.576300 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -744.720629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.720629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.360913 (E_RNA) where: Base-Base interactions energy: -505.396 where: short stacking energy: -227.495 Base-Backbone interact. energy: -1.202 local terms energy: -239.763401 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -75.417 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -685.960561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.960561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.257175 (E_RNA) where: Base-Base interactions energy: -463.035 where: short stacking energy: -194.023 Base-Backbone interact. energy: -0.129 local terms energy: -229.093206 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -64.770 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -707.739920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.739920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.594400 (E_RNA) where: Base-Base interactions energy: -489.035 where: short stacking energy: -223.535 Base-Backbone interact. energy: -0.030 local terms energy: -224.529624 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -72.481 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -656.457980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.457980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.688503 (E_RNA) where: Base-Base interactions energy: -447.754 where: short stacking energy: -184.985 Base-Backbone interact. energy: -0.584 local terms energy: -213.350811 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -55.278 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -622.622670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.622670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.263812 (E_RNA) where: Base-Base interactions energy: -447.526 where: short stacking energy: -181.172 Base-Backbone interact. energy: -0.401 local terms energy: -182.336581 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -936.898694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.898694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.929625 (E_RNA) where: Base-Base interactions energy: -654.282 where: short stacking energy: -279.025 Base-Backbone interact. energy: -1.526 local terms energy: -288.121493 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -44.673 tors. eta vs tors. theta energy: -83.230 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -872.501948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.501948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.360881 (E_RNA) where: Base-Base interactions energy: -602.925 where: short stacking energy: -266.110 Base-Backbone interact. energy: -0.272 local terms energy: -270.164347 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -85.321 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -851.539563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.539563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.004136 (E_RNA) where: Base-Base interactions energy: -587.039 where: short stacking energy: -252.744 Base-Backbone interact. energy: 0.057 local terms energy: -273.022196 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -836.172863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.172863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.374526 (E_RNA) where: Base-Base interactions energy: -573.848 where: short stacking energy: -252.081 Base-Backbone interact. energy: -0.814 local terms energy: -262.713012 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -70.803 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -797.377986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.377986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.189489 (E_RNA) where: Base-Base interactions energy: -552.004 where: short stacking energy: -223.678 Base-Backbone interact. energy: -1.213 local terms energy: -251.972632 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -68.610 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -740.037769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.037769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.692047 (E_RNA) where: Base-Base interactions energy: -496.561 where: short stacking energy: -218.833 Base-Backbone interact. energy: -1.193 local terms energy: -243.938452 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -67.598 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -754.749816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.749816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.689200 (E_RNA) where: Base-Base interactions energy: -513.318 where: short stacking energy: -229.727 Base-Backbone interact. energy: -0.364 local terms energy: -249.006424 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -74.141 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -709.233315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.233315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.561813 (E_RNA) where: Base-Base interactions energy: -503.268 where: short stacking energy: -213.687 Base-Backbone interact. energy: 0.869 local terms energy: -215.162701 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -62.005 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -677.209397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.209397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.450601 (E_RNA) where: Base-Base interactions energy: -451.521 where: short stacking energy: -201.506 Base-Backbone interact. energy: -0.149 local terms energy: -234.781175 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -66.483 Dist. restrs. and SS energy: 9.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -608.879863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.879863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.018502 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.509 local terms energy: -188.371197 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 7.139 (S_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: -930.152492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.152492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.330573 (E_RNA) where: Base-Base interactions energy: -642.391 where: short stacking energy: -275.916 Base-Backbone interact. energy: -0.537 local terms energy: -294.402227 where: bonds (distance) C4'-P energy: -57.193 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -86.166 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -884.236514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.236514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.299258 (E_RNA) where: Base-Base interactions energy: -603.426 where: short stacking energy: -268.374 Base-Backbone interact. energy: -0.498 local terms energy: -281.375807 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -87.507 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -847.790012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.790012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.250178 (E_RNA) where: Base-Base interactions energy: -587.273 where: short stacking energy: -259.033 Base-Backbone interact. energy: -0.537 local terms energy: -268.440349 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -77.264 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -845.606317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.606317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.107960 (E_RNA) where: Base-Base interactions energy: -581.585 where: short stacking energy: -243.483 Base-Backbone interact. energy: -0.644 local terms energy: -264.879225 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -80.435 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -799.960563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.960563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.075058 (E_RNA) where: Base-Base interactions energy: -562.861 where: short stacking energy: -241.141 Base-Backbone interact. energy: -0.074 local terms energy: -245.140686 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -74.047 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -727.541475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.541475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.735641 (E_RNA) where: Base-Base interactions energy: -494.886 where: short stacking energy: -212.018 Base-Backbone interact. energy: -0.745 local terms energy: -233.104760 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -717.414812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.414812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.245942 (E_RNA) where: Base-Base interactions energy: -470.724 where: short stacking energy: -210.956 Base-Backbone interact. energy: -0.714 local terms energy: -251.808591 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -68.789 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -665.487011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.487011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.013279 (E_RNA) where: Base-Base interactions energy: -433.344 where: short stacking energy: -201.259 Base-Backbone interact. energy: 0.182 local terms energy: -241.851545 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -659.506236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.506236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.481441 (E_RNA) where: Base-Base interactions energy: -469.773 where: short stacking energy: -186.900 Base-Backbone interact. energy: -0.190 local terms energy: -197.518080 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -569.371395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.178497 (E_RNA) where: Base-Base interactions energy: -376.569 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.260 local terms energy: -200.349450 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -913.132626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.132626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.420228 (E_RNA) where: Base-Base interactions energy: -642.439 where: short stacking energy: -257.623 Base-Backbone interact. energy: -0.702 local terms energy: -276.278953 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -83.853 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -887.004281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.004281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.944857 (E_RNA) where: Base-Base interactions energy: -615.763 where: short stacking energy: -259.894 Base-Backbone interact. energy: -0.264 local terms energy: -277.918047 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -87.618 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -853.541136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.541136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.857897 (E_RNA) where: Base-Base interactions energy: -576.013 where: short stacking energy: -249.275 Base-Backbone interact. energy: -0.494 local terms energy: -278.351398 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -78.955 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -847.583218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.583218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.232108 (E_RNA) where: Base-Base interactions energy: -583.604 where: short stacking energy: -256.329 Base-Backbone interact. energy: -1.049 local terms energy: -264.579841 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -74.494 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -776.322461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.322461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.670239 (E_RNA) where: Base-Base interactions energy: -549.772 where: short stacking energy: -229.176 Base-Backbone interact. energy: -0.294 local terms energy: -233.605004 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -71.790 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -757.701076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.701076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.830525 (E_RNA) where: Base-Base interactions energy: -521.578 where: short stacking energy: -221.994 Base-Backbone interact. energy: 1.561 local terms energy: -243.813756 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -79.925 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -723.749282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.749282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.196220 (E_RNA) where: Base-Base interactions energy: -494.366 where: short stacking energy: -220.346 Base-Backbone interact. energy: -1.194 local terms energy: -229.636297 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -690.078607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.078607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.463066 (E_RNA) where: Base-Base interactions energy: -486.174 where: short stacking energy: -203.655 Base-Backbone interact. energy: -0.131 local terms energy: -212.157672 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: 8.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -668.875576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.875576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.509851 (E_RNA) where: Base-Base interactions energy: -464.376 where: short stacking energy: -191.539 Base-Backbone interact. energy: -0.314 local terms energy: -208.819852 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -61.379 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -551.817640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.817640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136872 (E_RNA) where: Base-Base interactions energy: -369.585 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.360 local terms energy: -196.191935 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 14.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -900.608522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.608522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.088856 (E_RNA) where: Base-Base interactions energy: -625.544 where: short stacking energy: -269.141 Base-Backbone interact. energy: -0.601 local terms energy: -281.944150 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -77.432 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -884.184907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.184907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.814375 (E_RNA) where: Base-Base interactions energy: -611.324 where: short stacking energy: -278.496 Base-Backbone interact. energy: -1.590 local terms energy: -278.900776 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -88.210 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -860.259174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.259174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.026223 (E_RNA) where: Base-Base interactions energy: -591.112 where: short stacking energy: -259.127 Base-Backbone interact. energy: -0.113 local terms energy: -269.801444 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -78.311 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -843.041622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.041622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.276080 (E_RNA) where: Base-Base interactions energy: -571.258 where: short stacking energy: -246.856 Base-Backbone interact. energy: -0.133 local terms energy: -272.885091 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -80.034 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -759.967075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.967075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.064199 (E_RNA) where: Base-Base interactions energy: -514.079 where: short stacking energy: -231.278 Base-Backbone interact. energy: -0.547 local terms energy: -252.438104 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -749.973047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.973047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.428804 (E_RNA) where: Base-Base interactions energy: -517.491 where: short stacking energy: -227.626 Base-Backbone interact. energy: -0.634 local terms energy: -239.303681 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -729.833516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.833516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.067619 (E_RNA) where: Base-Base interactions energy: -505.484 where: short stacking energy: -217.467 Base-Backbone interact. energy: -0.571 local terms energy: -231.012128 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -666.140783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.140783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.797536 (E_RNA) where: Base-Base interactions energy: -471.486 where: short stacking energy: -193.246 Base-Backbone interact. energy: -0.667 local terms energy: -205.644791 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -677.343487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.343487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.318032 (E_RNA) where: Base-Base interactions energy: -466.868 where: short stacking energy: -220.408 Base-Backbone interact. energy: -0.827 local terms energy: -215.623459 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -528.671449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.671449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.233568 (E_RNA) where: Base-Base interactions energy: -365.707 where: short stacking energy: -147.822 Base-Backbone interact. energy: 1.349 local terms energy: -169.875909 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -906.386710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.386710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.449727 (E_RNA) where: Base-Base interactions energy: -633.203 where: short stacking energy: -265.551 Base-Backbone interact. energy: -1.388 local terms energy: -278.858989 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -82.396 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -883.018207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.018207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.038890 (E_RNA) where: Base-Base interactions energy: -614.525 where: short stacking energy: -249.493 Base-Backbone interact. energy: -0.288 local terms energy: -275.225666 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -81.992 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -870.118147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.118147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.069951 (E_RNA) where: Base-Base interactions energy: -590.357 where: short stacking energy: -252.517 Base-Backbone interact. energy: -1.535 local terms energy: -279.178185 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -81.650 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -869.005365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.005365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.487762 (E_RNA) where: Base-Base interactions energy: -595.320 where: short stacking energy: -249.877 Base-Backbone interact. energy: -0.746 local terms energy: -274.421843 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -86.751 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -766.685173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.685173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.545221 (E_RNA) where: Base-Base interactions energy: -525.949 where: short stacking energy: -214.453 Base-Backbone interact. energy: 2.422 local terms energy: -249.017986 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -67.759 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -745.334761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.334761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.326214 (E_RNA) where: Base-Base interactions energy: -524.434 where: short stacking energy: -220.091 Base-Backbone interact. energy: 0.881 local terms energy: -228.773409 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -717.050704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.050704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.655834 (E_RNA) where: Base-Base interactions energy: -488.492 where: short stacking energy: -204.600 Base-Backbone interact. energy: -0.557 local terms energy: -234.606679 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -61.127 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -702.802031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.802031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.474763 (E_RNA) where: Base-Base interactions energy: -496.745 where: short stacking energy: -210.944 Base-Backbone interact. energy: -0.212 local terms energy: -213.517821 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -67.243 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -668.887549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.887549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.257801 (E_RNA) where: Base-Base interactions energy: -461.819 where: short stacking energy: -198.647 Base-Backbone interact. energy: 3.374 local terms energy: -218.813135 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -540.234320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.234320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.994466 (E_RNA) where: Base-Base interactions energy: -365.749 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.245 local terms energy: -183.001381 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 8.760 (S_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: -904.163363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.163363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.868805 (E_RNA) where: Base-Base interactions energy: -631.431 where: short stacking energy: -261.437 Base-Backbone interact. energy: -1.466 local terms energy: -278.971751 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -890.926038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.926038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.186544 (E_RNA) where: Base-Base interactions energy: -622.567 where: short stacking energy: -259.911 Base-Backbone interact. energy: -0.666 local terms energy: -274.953454 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -84.823 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -879.932346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.932346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.234686 (E_RNA) where: Base-Base interactions energy: -598.649 where: short stacking energy: -264.074 Base-Backbone interact. energy: -0.297 local terms energy: -282.288510 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -83.738 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -854.375675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.375675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.676236 (E_RNA) where: Base-Base interactions energy: -591.908 where: short stacking energy: -257.398 Base-Backbone interact. energy: -2.470 local terms energy: -261.298348 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -76.824 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -782.837708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.837708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.372966 (E_RNA) where: Base-Base interactions energy: -528.831 where: short stacking energy: -237.810 Base-Backbone interact. energy: -0.732 local terms energy: -259.810202 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -81.519 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -754.336753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.336753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.734639 (E_RNA) where: Base-Base interactions energy: -502.992 where: short stacking energy: -223.771 Base-Backbone interact. energy: -0.175 local terms energy: -259.568011 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -77.432 Dist. restrs. and SS energy: 8.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -731.208338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.208338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.851543 (E_RNA) where: Base-Base interactions energy: -496.169 where: short stacking energy: -208.669 Base-Backbone interact. energy: -0.892 local terms energy: -242.790664 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -62.946 Dist. restrs. and SS energy: 8.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -729.172142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.172142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.105434 (E_RNA) where: Base-Base interactions energy: -499.302 where: short stacking energy: -238.904 Base-Backbone interact. energy: 0.742 local terms energy: -240.545076 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -673.489467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.489467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.099120 (E_RNA) where: Base-Base interactions energy: -464.204 where: short stacking energy: -192.735 Base-Backbone interact. energy: -0.555 local terms energy: -215.340885 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -582.444256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130531 (E_RNA) where: Base-Base interactions energy: -393.107 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.181 local terms energy: -194.842675 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -906.247207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.247207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.621730 (E_RNA) where: Base-Base interactions energy: -638.419 where: short stacking energy: -271.961 Base-Backbone interact. energy: 2.494 local terms energy: -277.697110 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -82.007 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -898.406477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.406477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.475283 (E_RNA) where: Base-Base interactions energy: -608.109 where: short stacking energy: -268.783 Base-Backbone interact. energy: -1.447 local terms energy: -289.919644 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -45.405 tors. eta vs tors. theta energy: -82.296 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -881.135479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.135479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.085811 (E_RNA) where: Base-Base interactions energy: -612.033 where: short stacking energy: -258.717 Base-Backbone interact. energy: -0.069 local terms energy: -276.983410 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -81.732 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -837.328607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.328607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.910571 (E_RNA) where: Base-Base interactions energy: -569.555 where: short stacking energy: -247.212 Base-Backbone interact. energy: -0.115 local terms energy: -268.240603 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -80.787 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -789.379417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.379417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.604420 (E_RNA) where: Base-Base interactions energy: -543.354 where: short stacking energy: -234.766 Base-Backbone interact. energy: -0.806 local terms energy: -252.444496 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -78.398 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -748.534025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.534025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.556859 (E_RNA) where: Base-Base interactions energy: -521.137 where: short stacking energy: -221.240 Base-Backbone interact. energy: -1.439 local terms energy: -232.981399 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -719.964308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.964308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.404079 (E_RNA) where: Base-Base interactions energy: -510.514 where: short stacking energy: -212.467 Base-Backbone interact. energy: -0.259 local terms energy: -217.630654 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -715.371714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.371714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.829541 (E_RNA) where: Base-Base interactions energy: -495.387 where: short stacking energy: -210.010 Base-Backbone interact. energy: 1.591 local terms energy: -230.032825 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -695.532066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.532066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.019418 (E_RNA) where: Base-Base interactions energy: -477.502 where: short stacking energy: -217.646 Base-Backbone interact. energy: -0.273 local terms energy: -226.244034 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -601.667027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.204977 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -181.904 Base-Backbone interact. energy: 5.192 local terms energy: -182.363542 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -914.277403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.277403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.775699 (E_RNA) where: Base-Base interactions energy: -632.080 where: short stacking energy: -260.646 Base-Backbone interact. energy: -0.449 local terms energy: -289.246590 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -86.814 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -895.651927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.651927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.786723 (E_RNA) where: Base-Base interactions energy: -622.334 where: short stacking energy: -290.011 Base-Backbone interact. energy: -0.793 local terms energy: -273.659673 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -87.624 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -847.113037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.113037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.354730 (E_RNA) where: Base-Base interactions energy: -577.648 where: short stacking energy: -256.221 Base-Backbone interact. energy: -0.433 local terms energy: -276.273930 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -86.154 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -823.267339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.267339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.092230 (E_RNA) where: Base-Base interactions energy: -567.976 where: short stacking energy: -251.361 Base-Backbone interact. energy: -0.920 local terms energy: -255.196680 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -78.434 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -768.303449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.303449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.125805 (E_RNA) where: Base-Base interactions energy: -544.078 where: short stacking energy: -244.497 Base-Backbone interact. energy: -0.200 local terms energy: -230.847590 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -72.938 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -764.742733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.742733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.855494 (E_RNA) where: Base-Base interactions energy: -525.261 where: short stacking energy: -236.981 Base-Backbone interact. energy: -0.225 local terms energy: -247.369564 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -69.566 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -714.471233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.471233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.736978 (E_RNA) where: Base-Base interactions energy: -490.018 where: short stacking energy: -219.560 Base-Backbone interact. energy: -1.676 local terms energy: -230.043092 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -727.789531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.789531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.968874 (E_RNA) where: Base-Base interactions energy: -499.340 where: short stacking energy: -201.119 Base-Backbone interact. energy: 2.793 local terms energy: -238.421389 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -68.306 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -648.458767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.458767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.863654 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -197.734 Base-Backbone interact. energy: -1.157 local terms energy: -220.241550 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -63.541 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -600.004620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030438 (E_RNA) where: Base-Base interactions energy: -403.517 where: short stacking energy: -169.435 Base-Backbone interact. energy: -1.131 local terms energy: -197.382598 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -901.348765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.348765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.590271 (E_RNA) where: Base-Base interactions energy: -632.736 where: short stacking energy: -271.324 Base-Backbone interact. energy: -1.255 local terms energy: -275.598903 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -84.485 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -883.396067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.396067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.260117 (E_RNA) where: Base-Base interactions energy: -609.228 where: short stacking energy: -275.993 Base-Backbone interact. energy: -0.814 local terms energy: -274.217764 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -86.098 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -853.412329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.412329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.762956 (E_RNA) where: Base-Base interactions energy: -594.618 where: short stacking energy: -251.510 Base-Backbone interact. energy: -0.409 local terms energy: -265.735507 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -76.997 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -839.534005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.534005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.841482 (E_RNA) where: Base-Base interactions energy: -584.713 where: short stacking energy: -256.522 Base-Backbone interact. energy: -0.081 local terms energy: -263.048003 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -84.555 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -776.979576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.979576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.946277 (E_RNA) where: Base-Base interactions energy: -525.845 where: short stacking energy: -239.644 Base-Backbone interact. energy: -1.425 local terms energy: -256.676864 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -728.777966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.777966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.493826 (E_RNA) where: Base-Base interactions energy: -503.322 where: short stacking energy: -209.886 Base-Backbone interact. energy: -0.471 local terms energy: -231.700495 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -732.336454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.336454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.057758 (E_RNA) where: Base-Base interactions energy: -501.222 where: short stacking energy: -213.203 Base-Backbone interact. energy: -0.344 local terms energy: -238.492276 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -72.784 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -733.899396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.899396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.091931 (E_RNA) where: Base-Base interactions energy: -506.121 where: short stacking energy: -223.105 Base-Backbone interact. energy: -0.556 local terms energy: -235.415565 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -67.908 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -674.311832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.311832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.882936 (E_RNA) where: Base-Base interactions energy: -471.366 where: short stacking energy: -215.935 Base-Backbone interact. energy: -0.116 local terms energy: -209.400705 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -663.053064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.053064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.314678 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -174.521 Base-Backbone interact. energy: -0.247 local terms energy: -232.490171 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -914.198854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.198854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.066679 (E_RNA) where: Base-Base interactions energy: -634.377 where: short stacking energy: -269.960 Base-Backbone interact. energy: -0.570 local terms energy: -287.120112 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -84.945 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -878.168227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.168227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.666518 (E_RNA) where: Base-Base interactions energy: -593.782 where: short stacking energy: -263.806 Base-Backbone interact. energy: -1.398 local terms energy: -284.486274 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -90.633 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -864.138689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.138689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.568681 (E_RNA) where: Base-Base interactions energy: -614.778 where: short stacking energy: -254.306 Base-Backbone interact. energy: -0.764 local terms energy: -255.026566 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -83.632 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -838.541215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.541215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.389494 (E_RNA) where: Base-Base interactions energy: -583.217 where: short stacking energy: -243.844 Base-Backbone interact. energy: -0.954 local terms energy: -262.218206 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -80.849 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -769.333629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.333629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.643206 (E_RNA) where: Base-Base interactions energy: -526.564 where: short stacking energy: -232.264 Base-Backbone interact. energy: -0.384 local terms energy: -249.695081 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -740.930923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.930923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.372517 (E_RNA) where: Base-Base interactions energy: -509.656 where: short stacking energy: -218.292 Base-Backbone interact. energy: -0.344 local terms energy: -237.371721 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -747.412533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.412533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.062281 (E_RNA) where: Base-Base interactions energy: -515.160 where: short stacking energy: -225.840 Base-Backbone interact. energy: -0.225 local terms energy: -239.677560 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -73.827 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -722.248091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.248091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.719838 (E_RNA) where: Base-Base interactions energy: -514.399 where: short stacking energy: -214.331 Base-Backbone interact. energy: -0.953 local terms energy: -214.368147 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -66.284 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -646.337148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.337148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.106858 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -193.490 Base-Backbone interact. energy: -2.157 local terms energy: -217.593866 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -594.812194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.812194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374908 (E_RNA) where: Base-Base interactions energy: -396.409 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.832 local terms energy: -199.133484 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -918.831700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.831700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.043870 (E_RNA) where: Base-Base interactions energy: -637.772 where: short stacking energy: -267.611 Base-Backbone interact. energy: 0.687 local terms energy: -288.959218 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -80.097 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -867.926648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.926648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.758088 (E_RNA) where: Base-Base interactions energy: -599.369 where: short stacking energy: -266.944 Base-Backbone interact. energy: -1.483 local terms energy: -267.905551 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -77.712 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -872.556343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.556343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.978786 (E_RNA) where: Base-Base interactions energy: -607.891 where: short stacking energy: -262.390 Base-Backbone interact. energy: 1.524 local terms energy: -273.612114 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -85.464 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -854.411755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.411755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.963011 (E_RNA) where: Base-Base interactions energy: -600.322 where: short stacking energy: -258.621 Base-Backbone interact. energy: 0.794 local terms energy: -261.435625 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -83.202 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -756.011654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.011654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.634228 (E_RNA) where: Base-Base interactions energy: -503.144 where: short stacking energy: -220.592 Base-Backbone interact. energy: -1.409 local terms energy: -257.081794 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -74.719 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -755.312914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.312914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.974683 (E_RNA) where: Base-Base interactions energy: -518.429 where: short stacking energy: -232.461 Base-Backbone interact. energy: 0.307 local terms energy: -243.853139 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -72.679 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -736.810522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.810522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.037722 (E_RNA) where: Base-Base interactions energy: -530.942 where: short stacking energy: -213.877 Base-Backbone interact. energy: -0.099 local terms energy: -213.996869 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -702.301940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.301940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.900811 (E_RNA) where: Base-Base interactions energy: -470.958 where: short stacking energy: -205.632 Base-Backbone interact. energy: -0.719 local terms energy: -239.223425 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -63.344 Dist. restrs. and SS energy: 8.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -646.460029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.460029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.614138 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -190.274 Base-Backbone interact. energy: -0.788 local terms energy: -219.717123 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -569.846244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.846244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.577148 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -161.873 Base-Backbone interact. energy: -1.580 local terms energy: -168.209408 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -916.070132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.070132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.064475 (E_RNA) where: Base-Base interactions energy: -650.640 where: short stacking energy: -274.841 Base-Backbone interact. energy: -1.026 local terms energy: -272.398852 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -86.064 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -897.141677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.141677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.099128 (E_RNA) where: Base-Base interactions energy: -607.453 where: short stacking energy: -255.190 Base-Backbone interact. energy: -0.783 local terms energy: -289.863168 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -86.948 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -860.566942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.566942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.878815 (E_RNA) where: Base-Base interactions energy: -597.107 where: short stacking energy: -257.375 Base-Backbone interact. energy: -0.252 local terms energy: -270.520262 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -79.662 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -842.456630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.456630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.509211 (E_RNA) where: Base-Base interactions energy: -577.037 where: short stacking energy: -254.303 Base-Backbone interact. energy: -1.358 local terms energy: -271.114106 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -750.525583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.525583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.959510 (E_RNA) where: Base-Base interactions energy: -525.624 where: short stacking energy: -221.921 Base-Backbone interact. energy: -0.373 local terms energy: -231.962339 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -772.849631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.849631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.377215 (E_RNA) where: Base-Base interactions energy: -520.889 where: short stacking energy: -225.990 Base-Backbone interact. energy: -0.780 local terms energy: -258.708900 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -76.628 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -716.386018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.386018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.595047 (E_RNA) where: Base-Base interactions energy: -495.645 where: short stacking energy: -215.620 Base-Backbone interact. energy: 3.434 local terms energy: -232.384094 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: 8.209 (S_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: 194 Temperature: 1.250000 Total energy: -688.849457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.849457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.859490 (E_RNA) where: Base-Base interactions energy: -460.332 where: short stacking energy: -189.778 Base-Backbone interact. energy: -0.788 local terms energy: -235.739690 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -58.659 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -601.218098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.218098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989584 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -175.605 Base-Backbone interact. energy: 0.580 local terms energy: -197.408305 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -625.237234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.237234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.567036 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -189.577 Base-Backbone interact. energy: 0.817 local terms energy: -205.806790 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 6.330 (S_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: -913.804714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.804714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.375286 (E_RNA) where: Base-Base interactions energy: -646.072 where: short stacking energy: -258.671 Base-Backbone interact. energy: -0.989 local terms energy: -273.314326 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -891.751693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.751693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.202401 (E_RNA) where: Base-Base interactions energy: -615.869 where: short stacking energy: -262.111 Base-Backbone interact. energy: -0.850 local terms energy: -276.483595 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -80.761 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -866.602085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.602085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.249547 (E_RNA) where: Base-Base interactions energy: -603.589 where: short stacking energy: -257.932 Base-Backbone interact. energy: -0.207 local terms energy: -271.453778 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -85.340 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -841.993727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.993727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.737923 (E_RNA) where: Base-Base interactions energy: -603.441 where: short stacking energy: -260.173 Base-Backbone interact. energy: 0.455 local terms energy: -245.752069 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -83.483 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -781.727036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.727036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.743978 (E_RNA) where: Base-Base interactions energy: -537.108 where: short stacking energy: -238.111 Base-Backbone interact. energy: -0.190 local terms energy: -252.446616 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -80.415 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. 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: -754.626546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.626546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.223916 (E_RNA) where: Base-Base interactions energy: -503.591 where: short stacking energy: -218.333 Base-Backbone interact. energy: -0.268 local terms energy: -259.364996 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -67.177 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -740.564950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.564950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.607046 (E_RNA) where: Base-Base interactions energy: -522.753 where: short stacking energy: -222.219 Base-Backbone interact. energy: -1.065 local terms energy: -223.789333 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -76.851 Dist. restrs. and SS energy: 7.042 (S_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: -693.922534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.922534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.735588 (E_RNA) where: Base-Base interactions energy: -469.929 where: short stacking energy: -207.274 Base-Backbone interact. energy: -0.266 local terms energy: -231.539967 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -597.713601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.713601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634829 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.161 local terms energy: -201.294426 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -623.447854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.447854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.883174 (E_RNA) where: Base-Base interactions energy: -433.892 where: short stacking energy: -184.981 Base-Backbone interact. energy: 0.394 local terms energy: -191.384819 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -54.911 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -901.933564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.933564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.829213 (E_RNA) where: Base-Base interactions energy: -611.748 where: short stacking energy: -283.689 Base-Backbone interact. energy: -0.357 local terms energy: -290.724267 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -87.042 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -879.727986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.727986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.391467 (E_RNA) where: Base-Base interactions energy: -613.964 where: short stacking energy: -256.740 Base-Backbone interact. energy: -0.169 local terms energy: -273.258624 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -82.508 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -855.665809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.665809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.855616 (E_RNA) where: Base-Base interactions energy: -602.665 where: short stacking energy: -259.673 Base-Backbone interact. energy: -0.082 local terms energy: -261.108196 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -81.586 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -847.334392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.334392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.454355 (E_RNA) where: Base-Base interactions energy: -578.247 where: short stacking energy: -248.209 Base-Backbone interact. energy: -1.247 local terms energy: -275.960248 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -82.904 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -768.676696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.676696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.083992 (E_RNA) where: Base-Base interactions energy: -540.147 where: short stacking energy: -224.094 Base-Backbone interact. energy: 1.406 local terms energy: -238.343052 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -70.208 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -719.203503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.203503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.367032 (E_RNA) where: Base-Base interactions energy: -489.408 where: short stacking energy: -205.890 Base-Backbone interact. energy: 1.368 local terms energy: -237.327228 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -63.593 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -758.898211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.898211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.434518 (E_RNA) where: Base-Base interactions energy: -511.558 where: short stacking energy: -219.675 Base-Backbone interact. energy: 0.301 local terms energy: -256.177172 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: 8.536 (S_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: -704.036447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.036447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.005070 (E_RNA) where: Base-Base interactions energy: -483.979 where: short stacking energy: -202.338 Base-Backbone interact. energy: 0.865 local terms energy: -229.890460 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -637.343930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.343930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.324516 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -175.712 Base-Backbone interact. energy: -1.280 local terms energy: -217.081029 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -603.058576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.058576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.670902 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -184.145 Base-Backbone interact. energy: 3.425 local terms energy: -203.132803 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -907.903072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.903072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.039532 (E_RNA) where: Base-Base interactions energy: -629.206 where: short stacking energy: -270.630 Base-Backbone interact. energy: -0.663 local terms energy: -279.170692 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -62.849 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -84.132 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -866.354396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.354396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.674225 (E_RNA) where: Base-Base interactions energy: -599.527 where: short stacking energy: -258.802 Base-Backbone interact. energy: -0.374 local terms energy: -272.773535 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -82.185 Dist. restrs. and SS energy: 6.320 (S_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: 197 Temperature: 1.000000 Total energy: -859.351052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.351052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.829827 (E_RNA) where: Base-Base interactions energy: -595.879 where: short stacking energy: -260.302 Base-Backbone interact. energy: 2.458 local terms energy: -273.409114 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -80.901 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -837.732243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.732243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.577932 (E_RNA) where: Base-Base interactions energy: -581.677 where: short stacking energy: -249.943 Base-Backbone interact. energy: -0.627 local terms energy: -263.273748 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -68.940 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -777.353039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.353039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.344320 (E_RNA) where: Base-Base interactions energy: -534.992 where: short stacking energy: -237.257 Base-Backbone interact. energy: -0.681 local terms energy: -249.671598 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -68.847 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -729.179730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.179730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.544960 (E_RNA) where: Base-Base interactions energy: -495.022 where: short stacking energy: -210.923 Base-Backbone interact. energy: -0.437 local terms energy: -243.086822 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -67.608 Dist. restrs. and SS energy: 9.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -724.792478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.792478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.386932 (E_RNA) where: Base-Base interactions energy: -479.451 where: short stacking energy: -201.237 Base-Backbone interact. energy: 0.390 local terms energy: -251.326325 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -680.119662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.119662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.241103 (E_RNA) where: Base-Base interactions energy: -485.998 where: short stacking energy: -202.715 Base-Backbone interact. energy: 3.965 local terms energy: -206.207775 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -56.075 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -678.106105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.106105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.191425 (E_RNA) where: Base-Base interactions energy: -472.386 where: short stacking energy: -213.679 Base-Backbone interact. energy: -0.518 local terms energy: -206.287423 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -584.565419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.565419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490881 (E_RNA) where: Base-Base interactions energy: -390.712 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.956 local terms energy: -193.823422 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -895.738855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.738855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.016977 (E_RNA) where: Base-Base interactions energy: -616.560 where: short stacking energy: -280.904 Base-Backbone interact. energy: -0.009 local terms energy: -285.448116 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -88.464 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -877.703934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.703934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.513340 (E_RNA) where: Base-Base interactions energy: -602.689 where: short stacking energy: -272.512 Base-Backbone interact. energy: -0.046 local terms energy: -275.778569 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -61.071 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -79.888 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -869.390266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.390266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.580133 (E_RNA) where: Base-Base interactions energy: -601.792 where: short stacking energy: -254.544 Base-Backbone interact. energy: -0.993 local terms energy: -272.795012 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -83.973 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -831.051843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.051843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.339156 (E_RNA) where: Base-Base interactions energy: -578.612 where: short stacking energy: -236.198 Base-Backbone interact. energy: -0.575 local terms energy: -259.151829 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -76.968 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -769.242812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.242812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.648633 (E_RNA) where: Base-Base interactions energy: -519.208 where: short stacking energy: -223.305 Base-Backbone interact. energy: -0.542 local terms energy: -257.898534 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -71.476 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -725.939884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.939884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.110857 (E_RNA) where: Base-Base interactions energy: -483.422 where: short stacking energy: -208.871 Base-Backbone interact. energy: 0.345 local terms energy: -250.033613 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -750.995367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.995367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.811387 (E_RNA) where: Base-Base interactions energy: -537.210 where: short stacking energy: -215.426 Base-Backbone interact. energy: -1.926 local terms energy: -217.675061 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -63.885 Dist. restrs. and SS energy: 5.816 (S_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: -669.954244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.954244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.243844 (E_RNA) where: Base-Base interactions energy: -447.626 where: short stacking energy: -191.070 Base-Backbone interact. energy: -0.755 local terms energy: -225.862776 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -690.441066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.441066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.094435 (E_RNA) where: Base-Base interactions energy: -486.560 where: short stacking energy: -210.406 Base-Backbone interact. energy: -1.050 local terms energy: -211.484349 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -60.448 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -613.174114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.174114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.215248 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -178.318 Base-Backbone interact. energy: -0.422 local terms energy: -196.332198 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -883.289511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.289511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.606562 (E_RNA) where: Base-Base interactions energy: -605.858 where: short stacking energy: -271.514 Base-Backbone interact. energy: -0.198 local terms energy: -285.551113 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -84.797 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -883.348512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.348512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.417810 (E_RNA) where: Base-Base interactions energy: -603.807 where: short stacking energy: -266.411 Base-Backbone interact. energy: 0.066 local terms energy: -280.677450 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -81.771 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -873.148703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.148703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.064762 (E_RNA) where: Base-Base interactions energy: -616.302 where: short stacking energy: -262.421 Base-Backbone interact. energy: -0.284 local terms energy: -264.478535 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -79.834 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -854.649826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.649826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.658398 (E_RNA) where: Base-Base interactions energy: -602.613 where: short stacking energy: -250.465 Base-Backbone interact. energy: -0.552 local terms energy: -259.494012 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -78.152 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -773.104237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.104237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.205873 (E_RNA) where: Base-Base interactions energy: -542.447 where: short stacking energy: -226.628 Base-Backbone interact. energy: -0.117 local terms energy: -237.641989 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -76.629 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -786.379192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.379192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.631460 (E_RNA) where: Base-Base interactions energy: -562.015 where: short stacking energy: -229.647 Base-Backbone interact. energy: -0.100 local terms energy: -232.515959 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -71.445 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -713.578792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.578792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.972431 (E_RNA) where: Base-Base interactions energy: -493.346 where: short stacking energy: -212.189 Base-Backbone interact. energy: -0.262 local terms energy: -228.363751 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -706.448036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.448036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.873968 (E_RNA) where: Base-Base interactions energy: -490.782 where: short stacking energy: -207.071 Base-Backbone interact. energy: 2.128 local terms energy: -225.219973 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -63.235 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -651.342951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.342951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.302080 (E_RNA) where: Base-Base interactions energy: -450.246 where: short stacking energy: -196.653 Base-Backbone interact. energy: -0.542 local terms energy: -204.513793 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -611.401975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.401975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.585423 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.031 local terms energy: -212.313159 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -898.019772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.019772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.260359 (E_RNA) where: Base-Base interactions energy: -624.073 where: short stacking energy: -270.407 Base-Backbone interact. energy: 0.391 local terms energy: -277.578469 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -75.114 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -868.079901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.079901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.832159 (E_RNA) where: Base-Base interactions energy: -585.876 where: short stacking energy: -251.182 Base-Backbone interact. energy: 2.777 local terms energy: -291.733328 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -84.335 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -864.851196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.851196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.315557 (E_RNA) where: Base-Base interactions energy: -597.610 where: short stacking energy: -233.311 Base-Backbone interact. energy: -0.962 local terms energy: -273.743796 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -81.563 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -853.887412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.887412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.231963 (E_RNA) where: Base-Base interactions energy: -606.513 where: short stacking energy: -260.456 Base-Backbone interact. energy: -0.714 local terms energy: -254.004820 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -78.942 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -795.760062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.760062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.281412 (E_RNA) where: Base-Base interactions energy: -551.871 where: short stacking energy: -226.979 Base-Backbone interact. energy: -1.821 local terms energy: -250.590028 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -64.471 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -732.692032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.692032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.395973 (E_RNA) where: Base-Base interactions energy: -511.413 where: short stacking energy: -223.545 Base-Backbone interact. energy: 0.480 local terms energy: -227.463042 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -62.747 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -721.458370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.458370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.495837 (E_RNA) where: Base-Base interactions energy: -491.047 where: short stacking energy: -208.313 Base-Backbone interact. energy: -0.177 local terms energy: -237.272545 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -69.701 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -729.912966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.912966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.368195 (E_RNA) where: Base-Base interactions energy: -495.270 where: short stacking energy: -217.745 Base-Backbone interact. energy: 0.108 local terms energy: -240.206380 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -65.847 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -647.522462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.522462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.883588 (E_RNA) where: Base-Base interactions energy: -447.810 where: short stacking energy: -192.756 Base-Backbone interact. energy: 2.938 local terms energy: -207.011031 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -564.099346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.099346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832520 (E_RNA) where: Base-Base interactions energy: -364.180 where: short stacking energy: -169.653 Base-Backbone interact. energy: 0.085 local terms energy: -201.737260 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -912.731058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.731058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.431886 (E_RNA) where: Base-Base interactions energy: -616.779 where: short stacking energy: -256.624 Base-Backbone interact. energy: -1.331 local terms energy: -295.321779 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -872.709697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.709697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.009963 (E_RNA) where: Base-Base interactions energy: -600.878 where: short stacking energy: -249.066 Base-Backbone interact. energy: -0.180 local terms energy: -278.951909 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -80.945 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -839.189649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.189649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.925495 (E_RNA) where: Base-Base interactions energy: -583.766 where: short stacking energy: -245.904 Base-Backbone interact. energy: -0.595 local terms energy: -262.565157 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -80.218 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -806.373402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.373402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.234384 (E_RNA) where: Base-Base interactions energy: -557.771 where: short stacking energy: -234.837 Base-Backbone interact. energy: -0.989 local terms energy: -254.474577 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -70.444 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -821.452434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.452434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.618515 (E_RNA) where: Base-Base interactions energy: -555.915 where: short stacking energy: -250.541 Base-Backbone interact. energy: -0.726 local terms energy: -272.977652 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -85.494 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -710.900320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.900320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.757754 (E_RNA) where: Base-Base interactions energy: -501.299 where: short stacking energy: -207.876 Base-Backbone interact. energy: -0.700 local terms energy: -216.758433 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -752.826962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.826962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.181566 (E_RNA) where: Base-Base interactions energy: -503.945 where: short stacking energy: -223.868 Base-Backbone interact. energy: -0.932 local terms energy: -249.304470 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -72.355 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -711.274966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.274966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.546720 (E_RNA) where: Base-Base interactions energy: -485.625 where: short stacking energy: -205.574 Base-Backbone interact. energy: -0.640 local terms energy: -233.281938 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -70.935 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -649.412901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.412901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.757234 (E_RNA) where: Base-Base interactions energy: -445.391 where: short stacking energy: -185.991 Base-Backbone interact. energy: -0.632 local terms energy: -205.734296 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -566.393037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.393037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.133951 (E_RNA) where: Base-Base interactions energy: -385.298 where: short stacking energy: -157.343 Base-Backbone interact. energy: 3.890 local terms energy: -191.726177 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -906.286610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.286610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.688979 (E_RNA) where: Base-Base interactions energy: -621.902 where: short stacking energy: -274.613 Base-Backbone interact. energy: -0.783 local terms energy: -291.003943 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -86.077 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -893.237171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.237171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.164538 (E_RNA) where: Base-Base interactions energy: -617.806 where: short stacking energy: -269.819 Base-Backbone interact. energy: -0.007 local terms energy: -276.351602 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -851.648869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.648869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.462591 (E_RNA) where: Base-Base interactions energy: -587.732 where: short stacking energy: -248.317 Base-Backbone interact. energy: -0.473 local terms energy: -270.257311 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -76.698 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -836.455830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.455830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.865744 (E_RNA) where: Base-Base interactions energy: -567.616 where: short stacking energy: -229.396 Base-Backbone interact. energy: -0.884 local terms energy: -273.365908 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -848.080152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.080152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.648969 (E_RNA) where: Base-Base interactions energy: -586.382 where: short stacking energy: -250.921 Base-Backbone interact. energy: -0.346 local terms energy: -269.920523 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -83.307 Dist. restrs. and SS energy: 8.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -733.377532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.377532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.414236 (E_RNA) where: Base-Base interactions energy: -494.574 where: short stacking energy: -212.418 Base-Backbone interact. energy: 1.004 local terms energy: -247.844304 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -754.197231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.197231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.788269 (E_RNA) where: Base-Base interactions energy: -523.588 where: short stacking energy: -233.555 Base-Backbone interact. energy: 0.984 local terms energy: -239.183787 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -709.397919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.397919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.012861 (E_RNA) where: Base-Base interactions energy: -487.087 where: short stacking energy: -227.693 Base-Backbone interact. energy: -0.941 local terms energy: -223.984285 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -72.504 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -633.858535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.858535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.315622 (E_RNA) where: Base-Base interactions energy: -457.998 where: short stacking energy: -190.091 Base-Backbone interact. energy: -0.407 local terms energy: -183.910403 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -639.187868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.187868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.042343 (E_RNA) where: Base-Base interactions energy: -456.147 where: short stacking energy: -191.242 Base-Backbone interact. energy: -1.501 local terms energy: -187.395134 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -911.717422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.717422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.611149 (E_RNA) where: Base-Base interactions energy: -630.673 where: short stacking energy: -277.915 Base-Backbone interact. energy: -0.253 local terms energy: -287.685601 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -89.081 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -868.621965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.621965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.113292 (E_RNA) where: Base-Base interactions energy: -612.054 where: short stacking energy: -258.166 Base-Backbone interact. energy: -0.879 local terms energy: -264.180033 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -75.258 Dist. restrs. and SS energy: 8.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -878.684511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.684511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.921088 (E_RNA) where: Base-Base interactions energy: -591.953 where: short stacking energy: -248.930 Base-Backbone interact. energy: -1.228 local terms energy: -286.739851 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -77.917 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -851.519722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.519722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.310451 (E_RNA) where: Base-Base interactions energy: -588.205 where: short stacking energy: -266.537 Base-Backbone interact. energy: 2.849 local terms energy: -273.954730 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -85.321 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -798.901190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.901190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.013664 (E_RNA) where: Base-Base interactions energy: -554.172 where: short stacking energy: -233.390 Base-Backbone interact. energy: -0.532 local terms energy: -251.309162 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -70.647 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -793.746387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.746387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.462691 (E_RNA) where: Base-Base interactions energy: -541.192 where: short stacking energy: -230.024 Base-Backbone interact. energy: -0.076 local terms energy: -260.193792 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -78.943 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -675.127607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.127607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.237447 (E_RNA) where: Base-Base interactions energy: -455.037 where: short stacking energy: -203.726 Base-Backbone interact. energy: -0.183 local terms energy: -229.017680 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -683.725474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.725474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.880324 (E_RNA) where: Base-Base interactions energy: -464.215 where: short stacking energy: -206.651 Base-Backbone interact. energy: -0.328 local terms energy: -224.337473 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -629.417764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.417764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.634454 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -182.748 Base-Backbone interact. energy: -1.456 local terms energy: -194.448489 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -617.604144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.604144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.298359 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -179.024 Base-Backbone interact. energy: 0.931 local terms energy: -206.872339 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -897.029378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.029378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.157187 (E_RNA) where: Base-Base interactions energy: -613.866 where: short stacking energy: -263.930 Base-Backbone interact. energy: -1.101 local terms energy: -289.190160 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -87.535 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -871.662710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.662710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.405468 (E_RNA) where: Base-Base interactions energy: -615.687 where: short stacking energy: -264.906 Base-Backbone interact. energy: -0.229 local terms energy: -263.489494 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -73.388 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -856.303701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.303701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.349377 (E_RNA) where: Base-Base interactions energy: -598.460 where: short stacking energy: -270.360 Base-Backbone interact. energy: 0.406 local terms energy: -259.295286 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -86.019 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -842.410845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.410845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.770009 (E_RNA) where: Base-Base interactions energy: -594.306 where: short stacking energy: -250.444 Base-Backbone interact. energy: 0.212 local terms energy: -252.675276 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -822.957601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.957601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.283384 (E_RNA) where: Base-Base interactions energy: -584.325 where: short stacking energy: -256.010 Base-Backbone interact. energy: -0.391 local terms energy: -247.567543 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -80.872 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -813.690221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.690221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.104609 (E_RNA) where: Base-Base interactions energy: -561.469 where: short stacking energy: -233.869 Base-Backbone interact. energy: 0.761 local terms energy: -260.396202 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -72.702 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -710.345796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.345796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.368449 (E_RNA) where: Base-Base interactions energy: -480.050 where: short stacking energy: -202.280 Base-Backbone interact. energy: -2.257 local terms energy: -234.061474 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -685.024213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.024213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.340521 (E_RNA) where: Base-Base interactions energy: -460.408 where: short stacking energy: -194.654 Base-Backbone interact. energy: -0.816 local terms energy: -226.116204 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -631.717665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.717665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.372001 (E_RNA) where: Base-Base interactions energy: -416.925 where: short stacking energy: -179.583 Base-Backbone interact. energy: -0.386 local terms energy: -221.060571 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -56.925 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -629.674482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.674482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.865440 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -168.993 Base-Backbone interact. energy: -1.253 local terms energy: -203.546257 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -899.041666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.041666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.324698 (E_RNA) where: Base-Base interactions energy: -620.854 where: short stacking energy: -259.324 Base-Backbone interact. energy: -0.727 local terms energy: -284.743633 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -84.339 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -903.317724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.317724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.259119 (E_RNA) where: Base-Base interactions energy: -633.139 where: short stacking energy: -269.272 Base-Backbone interact. energy: -0.409 local terms energy: -270.711214 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -81.028 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -840.081627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.081627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.062678 (E_RNA) where: Base-Base interactions energy: -590.110 where: short stacking energy: -247.490 Base-Backbone interact. energy: -0.822 local terms energy: -256.130547 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -77.074 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -827.227596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.227596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.211708 (E_RNA) where: Base-Base interactions energy: -578.890 where: short stacking energy: -242.624 Base-Backbone interact. energy: 0.483 local terms energy: -256.804151 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -74.024 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -826.923836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.923836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.067895 (E_RNA) where: Base-Base interactions energy: -571.696 where: short stacking energy: -248.191 Base-Backbone interact. energy: -0.319 local terms energy: -262.053542 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -75.864 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -807.063805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.063805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.535979 (E_RNA) where: Base-Base interactions energy: -573.673 where: short stacking energy: -242.682 Base-Backbone interact. energy: -0.157 local terms energy: -240.705295 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -76.169 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -738.684987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.684987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.230268 (E_RNA) where: Base-Base interactions energy: -509.403 where: short stacking energy: -219.995 Base-Backbone interact. energy: -1.055 local terms energy: -235.771919 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -73.739 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -701.541028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.541028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.635610 (E_RNA) where: Base-Base interactions energy: -472.575 where: short stacking energy: -200.228 Base-Backbone interact. energy: -0.714 local terms energy: -230.346603 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -68.355 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -643.844448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.844448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.850572 (E_RNA) where: Base-Base interactions energy: -444.356 where: short stacking energy: -181.024 Base-Backbone interact. energy: 0.140 local terms energy: -204.635104 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -643.161217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.161217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.155543 (E_RNA) where: Base-Base interactions energy: -442.836 where: short stacking energy: -183.108 Base-Backbone interact. energy: 0.785 local terms energy: -203.103900 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -896.237466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.237466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.131856 (E_RNA) where: Base-Base interactions energy: -607.586 where: short stacking energy: -264.936 Base-Backbone interact. energy: -1.248 local terms energy: -289.297461 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -80.061 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -866.082027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.082027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.523326 (E_RNA) where: Base-Base interactions energy: -615.341 where: short stacking energy: -260.548 Base-Backbone interact. energy: -1.070 local terms energy: -258.112214 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -75.795 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -850.128327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.128327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.879604 (E_RNA) where: Base-Base interactions energy: -594.885 where: short stacking energy: -249.101 Base-Backbone interact. energy: -1.593 local terms energy: -262.402266 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -78.235 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -850.259211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.259211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.546672 (E_RNA) where: Base-Base interactions energy: -571.434 where: short stacking energy: -236.347 Base-Backbone interact. energy: -0.098 local terms energy: -285.014766 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -62.214 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -80.121 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -838.572215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.572215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.539815 (E_RNA) where: Base-Base interactions energy: -584.741 where: short stacking energy: -236.449 Base-Backbone interact. energy: -0.286 local terms energy: -261.512655 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -75.716 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -797.972437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.972437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.118688 (E_RNA) where: Base-Base interactions energy: -560.818 where: short stacking energy: -245.029 Base-Backbone interact. energy: -0.674 local terms energy: -244.626651 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -73.597 Dist. restrs. and SS energy: 8.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -725.285456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.285456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.399884 (E_RNA) where: Base-Base interactions energy: -503.033 where: short stacking energy: -213.998 Base-Backbone interact. energy: 0.107 local terms energy: -229.473863 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -70.948 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -698.654877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.654877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.564960 (E_RNA) where: Base-Base interactions energy: -467.255 where: short stacking energy: -199.595 Base-Backbone interact. energy: -0.509 local terms energy: -234.800840 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -661.469609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.469609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.947077 (E_RNA) where: Base-Base interactions energy: -454.992 where: short stacking energy: -182.649 Base-Backbone interact. energy: -0.267 local terms energy: -208.687781 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -592.237449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.237449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.932206 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -171.678 Base-Backbone interact. energy: 0.635 local terms energy: -187.002470 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -915.591896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.591896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.740430 (E_RNA) where: Base-Base interactions energy: -635.716 where: short stacking energy: -285.152 Base-Backbone interact. energy: -0.821 local terms energy: -280.204177 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -85.276 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -870.816096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.816096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.049289 (E_RNA) where: Base-Base interactions energy: -591.793 where: short stacking energy: -252.192 Base-Backbone interact. energy: -0.928 local terms energy: -286.328104 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -79.806 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -853.621359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.621359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.764142 (E_RNA) where: Base-Base interactions energy: -608.148 where: short stacking energy: -248.423 Base-Backbone interact. energy: -0.579 local terms energy: -253.037629 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -78.950 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -838.862108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.862108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.802875 (E_RNA) where: Base-Base interactions energy: -578.207 where: short stacking energy: -247.823 Base-Backbone interact. energy: -1.526 local terms energy: -268.070310 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -76.380 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -818.833621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.833621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.847712 (E_RNA) where: Base-Base interactions energy: -567.044 where: short stacking energy: -249.179 Base-Backbone interact. energy: -1.048 local terms energy: -257.755393 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -74.469 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -755.571438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.571438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.895825 (E_RNA) where: Base-Base interactions energy: -522.992 where: short stacking energy: -228.275 Base-Backbone interact. energy: -0.521 local terms energy: -239.383061 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -70.452 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -782.624893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.624893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.816436 (E_RNA) where: Base-Base interactions energy: -534.887 where: short stacking energy: -243.380 Base-Backbone interact. energy: -0.060 local terms energy: -253.869058 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -704.956974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.956974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.823556 (E_RNA) where: Base-Base interactions energy: -489.514 where: short stacking energy: -197.244 Base-Backbone interact. energy: 2.156 local terms energy: -219.465160 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -638.846324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.846324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.310877 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -181.448 Base-Backbone interact. energy: -1.443 local terms energy: -209.280397 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -620.272327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.272327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.069779 (E_RNA) where: Base-Base interactions energy: -411.807 where: short stacking energy: -165.739 Base-Backbone interact. energy: -1.020 local terms energy: -209.242970 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -914.149327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.149327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.457463 (E_RNA) where: Base-Base interactions energy: -635.790 where: short stacking energy: -267.097 Base-Backbone interact. energy: -1.001 local terms energy: -278.666728 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -83.659 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -863.995516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.995516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.166367 (E_RNA) where: Base-Base interactions energy: -586.882 where: short stacking energy: -251.760 Base-Backbone interact. energy: -0.424 local terms energy: -284.860202 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -80.198 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -854.350597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.350597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.544914 (E_RNA) where: Base-Base interactions energy: -595.469 where: short stacking energy: -256.666 Base-Backbone interact. energy: -0.951 local terms energy: -267.124301 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -81.590 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -828.919686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.919686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.112969 (E_RNA) where: Base-Base interactions energy: -574.184 where: short stacking energy: -256.108 Base-Backbone interact. energy: -0.616 local terms energy: -260.313642 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -77.584 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. 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: -810.042880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.042880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.497185 (E_RNA) where: Base-Base interactions energy: -558.869 where: short stacking energy: -240.946 Base-Backbone interact. energy: -0.712 local terms energy: -256.916502 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -79.157 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -755.103069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.103069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.540268 (E_RNA) where: Base-Base interactions energy: -520.497 where: short stacking energy: -226.877 Base-Backbone interact. energy: 0.159 local terms energy: -241.201638 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -75.637 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -784.832740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.832740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.716289 (E_RNA) where: Base-Base interactions energy: -559.930 where: short stacking energy: -238.933 Base-Backbone interact. energy: 0.144 local terms energy: -233.930130 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -72.843 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -715.538619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.538619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.470612 (E_RNA) where: Base-Base interactions energy: -472.747 where: short stacking energy: -208.316 Base-Backbone interact. energy: 2.367 local terms energy: -247.090472 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -63.169 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -621.921525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.921525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.238928 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -179.087 Base-Backbone interact. energy: 1.842 local terms energy: -187.445157 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -624.889520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.889520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.774537 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -180.025 Base-Backbone interact. energy: 0.931 local terms energy: -217.176354 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -907.036323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.036323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.778768 (E_RNA) where: Base-Base interactions energy: -634.970 where: short stacking energy: -270.613 Base-Backbone interact. energy: -1.328 local terms energy: -271.480880 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -88.663 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -884.252160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.252160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.708809 (E_RNA) where: Base-Base interactions energy: -621.119 where: short stacking energy: -268.965 Base-Backbone interact. energy: -0.804 local terms energy: -268.785169 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -84.638 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -829.066776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.066776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.434687 (E_RNA) where: Base-Base interactions energy: -579.307 where: short stacking energy: -251.493 Base-Backbone interact. energy: -0.113 local terms energy: -257.014936 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -77.164 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -790.490268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.490268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.391729 (E_RNA) where: Base-Base interactions energy: -552.138 where: short stacking energy: -221.758 Base-Backbone interact. energy: -0.636 local terms energy: -245.618268 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -806.554638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.554638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.443415 (E_RNA) where: Base-Base interactions energy: -567.675 where: short stacking energy: -236.414 Base-Backbone interact. energy: -1.799 local terms energy: -243.969608 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -74.315 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -801.177359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.177359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.005934 (E_RNA) where: Base-Base interactions energy: -563.135 where: short stacking energy: -228.532 Base-Backbone interact. energy: -0.384 local terms energy: -244.486932 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -739.297631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.297631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.856597 (E_RNA) where: Base-Base interactions energy: -498.360 where: short stacking energy: -216.737 Base-Backbone interact. energy: 0.847 local terms energy: -248.343558 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -70.800 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. 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: -647.846726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.846726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.055586 (E_RNA) where: Base-Base interactions energy: -447.531 where: short stacking energy: -192.965 Base-Backbone interact. energy: -0.508 local terms energy: -202.016853 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -55.965 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -655.463221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.463221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.336851 (E_RNA) where: Base-Base interactions energy: -446.888 where: short stacking energy: -197.562 Base-Backbone interact. energy: -0.859 local terms energy: -209.589791 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -641.829714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.829714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.678787 (E_RNA) where: Base-Base interactions energy: -424.023 where: short stacking energy: -175.464 Base-Backbone interact. energy: -0.570 local terms energy: -221.085368 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -906.851826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.851826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.828776 (E_RNA) where: Base-Base interactions energy: -624.798 where: short stacking energy: -275.884 Base-Backbone interact. energy: -1.439 local terms energy: -281.591580 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -82.397 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -902.090352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.090352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.447858 (E_RNA) where: Base-Base interactions energy: -640.490 where: short stacking energy: -263.599 Base-Backbone interact. energy: -0.254 local terms energy: -268.703919 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -83.796 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -826.578695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.578695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.244085 (E_RNA) where: Base-Base interactions energy: -573.720 where: short stacking energy: -244.459 Base-Backbone interact. energy: -0.179 local terms energy: -261.344984 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -67.372 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -822.952791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.952791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.926959 (E_RNA) where: Base-Base interactions energy: -571.529 where: short stacking energy: -225.135 Base-Backbone interact. energy: -0.045 local terms energy: -257.352952 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -73.033 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -826.406688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.406688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.080094 (E_RNA) where: Base-Base interactions energy: -596.178 where: short stacking energy: -247.606 Base-Backbone interact. energy: -0.225 local terms energy: -237.677070 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -75.366 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -792.867985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.867985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.310034 (E_RNA) where: Base-Base interactions energy: -570.393 where: short stacking energy: -234.349 Base-Backbone interact. energy: -0.807 local terms energy: -227.110131 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -735.372221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.372221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.992612 (E_RNA) where: Base-Base interactions energy: -509.759 where: short stacking energy: -210.449 Base-Backbone interact. energy: 0.853 local terms energy: -235.086957 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -665.046557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.046557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.025357 (E_RNA) where: Base-Base interactions energy: -456.652 where: short stacking energy: -185.320 Base-Backbone interact. energy: -0.370 local terms energy: -210.004019 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -660.275836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.275836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.492356 (E_RNA) where: Base-Base interactions energy: -461.691 where: short stacking energy: -195.060 Base-Backbone interact. energy: -0.280 local terms energy: -202.520952 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -672.967244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.967244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.698044 (E_RNA) where: Base-Base interactions energy: -455.837 where: short stacking energy: -199.581 Base-Backbone interact. energy: -0.089 local terms energy: -218.772319 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -70.305 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -911.838950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.838950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.778254 (E_RNA) where: Base-Base interactions energy: -642.123 where: short stacking energy: -260.824 Base-Backbone interact. energy: -0.710 local terms energy: -269.944656 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -78.960 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -890.524572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.524572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.994630 (E_RNA) where: Base-Base interactions energy: -622.982 where: short stacking energy: -266.999 Base-Backbone interact. energy: -1.525 local terms energy: -274.487430 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -85.252 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -846.803387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.803387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.836443 (E_RNA) where: Base-Base interactions energy: -583.108 where: short stacking energy: -252.220 Base-Backbone interact. energy: -0.385 local terms energy: -271.343442 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -844.898537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.898537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.812248 (E_RNA) where: Base-Base interactions energy: -593.991 where: short stacking energy: -246.805 Base-Backbone interact. energy: -0.217 local terms energy: -258.603410 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -808.196641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.196641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.764182 (E_RNA) where: Base-Base interactions energy: -547.544 where: short stacking energy: -225.923 Base-Backbone interact. energy: -0.550 local terms energy: -267.670174 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -77.562 Dist. restrs. and SS energy: 7.568 (S_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: 211 Temperature: 1.150000 Total energy: -737.219135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.219135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.609727 (E_RNA) where: Base-Base interactions energy: -502.739 where: short stacking energy: -228.407 Base-Backbone interact. energy: -1.434 local terms energy: -240.437022 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -754.523306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.523306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.448462 (E_RNA) where: Base-Base interactions energy: -544.870 where: short stacking energy: -230.597 Base-Backbone interact. energy: -0.069 local terms energy: -214.509770 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -71.363 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -686.793293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.793293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.409683 (E_RNA) where: Base-Base interactions energy: -478.728 where: short stacking energy: -200.856 Base-Backbone interact. energy: -0.268 local terms energy: -214.413980 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -652.788773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.788773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.145351 (E_RNA) where: Base-Base interactions energy: -452.511 where: short stacking energy: -194.714 Base-Backbone interact. energy: -1.578 local terms energy: -200.056327 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -691.002754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.002754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.066514 (E_RNA) where: Base-Base interactions energy: -471.433 where: short stacking energy: -205.373 Base-Backbone interact. energy: -0.299 local terms energy: -221.334604 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -62.977 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -920.273481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.273481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.276608 (E_RNA) where: Base-Base interactions energy: -633.392 where: short stacking energy: -283.922 Base-Backbone interact. energy: -0.306 local terms energy: -287.579212 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -46.063 tors. eta vs tors. theta energy: -80.662 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -882.453177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.453177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.325501 (E_RNA) where: Base-Base interactions energy: -613.154 where: short stacking energy: -258.551 Base-Backbone interact. energy: -0.696 local terms energy: -274.475972 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -85.861 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -851.044394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.044394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.619601 (E_RNA) where: Base-Base interactions energy: -579.458 where: short stacking energy: -253.746 Base-Backbone interact. energy: -0.449 local terms energy: -279.713128 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -82.999 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -863.848232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.848232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.781586 (E_RNA) where: Base-Base interactions energy: -605.246 where: short stacking energy: -253.654 Base-Backbone interact. energy: -0.455 local terms energy: -266.080781 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -800.075082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.075082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.212877 (E_RNA) where: Base-Base interactions energy: -546.764 where: short stacking energy: -221.176 Base-Backbone interact. energy: -1.050 local terms energy: -259.398329 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -78.789 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -747.913557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.913557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.634980 (E_RNA) where: Base-Base interactions energy: -514.250 where: short stacking energy: -232.609 Base-Backbone interact. energy: -0.554 local terms energy: -240.831222 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -70.608 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -761.474827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.474827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.508885 (E_RNA) where: Base-Base interactions energy: -532.351 where: short stacking energy: -212.160 Base-Backbone interact. energy: -0.736 local terms energy: -235.422292 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -68.883 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -706.089886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.089886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.623643 (E_RNA) where: Base-Base interactions energy: -472.230 where: short stacking energy: -203.036 Base-Backbone interact. energy: -0.141 local terms energy: -241.251929 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -68.536 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -649.707676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.707676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.282467 (E_RNA) where: Base-Base interactions energy: -447.187 where: short stacking energy: -211.696 Base-Backbone interact. energy: -1.752 local terms energy: -203.343349 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -54.638 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -636.364524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.364524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.703099 (E_RNA) where: Base-Base interactions energy: -451.463 where: short stacking energy: -192.559 Base-Backbone interact. energy: -0.416 local terms energy: -191.823974 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -915.816508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.816508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.720500 (E_RNA) where: Base-Base interactions energy: -634.412 where: short stacking energy: -274.104 Base-Backbone interact. energy: -1.479 local terms energy: -280.829807 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -85.429 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -856.110228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.110228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.809791 (E_RNA) where: Base-Base interactions energy: -602.686 where: short stacking energy: -266.988 Base-Backbone interact. energy: -0.345 local terms energy: -260.778917 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -79.986 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -867.227831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.227831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.917148 (E_RNA) where: Base-Base interactions energy: -606.975 where: short stacking energy: -250.462 Base-Backbone interact. energy: 0.942 local terms energy: -267.883990 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -74.736 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -845.680956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.680956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.629798 (E_RNA) where: Base-Base interactions energy: -591.605 where: short stacking energy: -246.419 Base-Backbone interact. energy: -0.359 local terms energy: -261.665822 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -62.607 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -75.501 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -803.830151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.830151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.203228 (E_RNA) where: Base-Base interactions energy: -548.305 where: short stacking energy: -220.205 Base-Backbone interact. energy: -0.832 local terms energy: -261.066365 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -44.524 tors. eta vs tors. theta energy: -74.145 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -798.903909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.903909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.047283 (E_RNA) where: Base-Base interactions energy: -547.354 where: short stacking energy: -234.940 Base-Backbone interact. energy: -0.032 local terms energy: -257.661176 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -75.063 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -723.678680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.678680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.645160 (E_RNA) where: Base-Base interactions energy: -490.341 where: short stacking energy: -210.538 Base-Backbone interact. energy: -1.073 local terms energy: -240.230829 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -706.930326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.930326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.939076 (E_RNA) where: Base-Base interactions energy: -472.920 where: short stacking energy: -212.853 Base-Backbone interact. energy: -0.535 local terms energy: -235.483944 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -686.940090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.940090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.864981 (E_RNA) where: Base-Base interactions energy: -480.416 where: short stacking energy: -202.970 Base-Backbone interact. energy: -0.779 local terms energy: -213.670214 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -641.599738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.599738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.586481 (E_RNA) where: Base-Base interactions energy: -462.036 where: short stacking energy: -194.799 Base-Backbone interact. energy: -0.443 local terms energy: -186.106734 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -53.876 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -926.202228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.202228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.699443 (E_RNA) where: Base-Base interactions energy: -642.517 where: short stacking energy: -283.356 Base-Backbone interact. energy: -0.033 local terms energy: -285.149433 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -87.049 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -842.810027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.810027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.894019 (E_RNA) where: Base-Base interactions energy: -580.002 where: short stacking energy: -253.179 Base-Backbone interact. energy: -0.239 local terms energy: -270.652559 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -79.359 Dist. restrs. and SS energy: 8.084 (S_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: 214 Temperature: 1.000000 Total energy: -880.978068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.978068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.659564 (E_RNA) where: Base-Base interactions energy: -623.767 where: short stacking energy: -262.050 Base-Backbone interact. energy: -0.095 local terms energy: -263.797083 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -83.112 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -848.530485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.530485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.819988 (E_RNA) where: Base-Base interactions energy: -581.190 where: short stacking energy: -257.263 Base-Backbone interact. energy: -1.044 local terms energy: -271.586242 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -81.697 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -802.361111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.361111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.594947 (E_RNA) where: Base-Base interactions energy: -546.152 where: short stacking energy: -230.278 Base-Backbone interact. energy: -0.305 local terms energy: -263.137881 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -75.500 Dist. restrs. and SS energy: 7.234 (S_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: 214 Temperature: 1.150000 Total energy: -777.705268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.705268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.907945 (E_RNA) where: Base-Base interactions energy: -554.775 where: short stacking energy: -228.331 Base-Backbone interact. energy: -1.346 local terms energy: -230.787292 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -72.015 Dist. restrs. and SS energy: 9.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -693.784804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.784804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.499952 (E_RNA) where: Base-Base interactions energy: -457.056 where: short stacking energy: -202.015 Base-Backbone interact. energy: -0.446 local terms energy: -237.998154 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -56.646 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -745.860973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.860973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.678580 (E_RNA) where: Base-Base interactions energy: -503.185 where: short stacking energy: -215.403 Base-Backbone interact. energy: -0.139 local terms energy: -250.354238 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -660.445051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.445051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.221149 (E_RNA) where: Base-Base interactions energy: -448.005 where: short stacking energy: -194.903 Base-Backbone interact. energy: -0.557 local terms energy: -213.658999 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -56.092 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -653.109626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.109626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.128479 (E_RNA) where: Base-Base interactions energy: -449.914 where: short stacking energy: -198.495 Base-Backbone interact. energy: 0.329 local terms energy: -213.544076 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -62.454 Dist. restrs. and SS energy: 10.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -932.454373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.454373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.135175 (E_RNA) where: Base-Base interactions energy: -638.845 where: short stacking energy: -290.489 Base-Backbone interact. energy: -1.077 local terms energy: -293.212744 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -87.612 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -900.952875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.952875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.989161 (E_RNA) where: Base-Base interactions energy: -626.744 where: short stacking energy: -260.284 Base-Backbone interact. energy: 0.118 local terms energy: -281.363627 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -84.010 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -857.774591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.774591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.513722 (E_RNA) where: Base-Base interactions energy: -591.421 where: short stacking energy: -243.565 Base-Backbone interact. energy: 0.363 local terms energy: -273.455779 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -84.792 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -855.329450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.329450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.935658 (E_RNA) where: Base-Base interactions energy: -592.805 where: short stacking energy: -265.791 Base-Backbone interact. energy: -0.157 local terms energy: -270.973088 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -89.205 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -801.666321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.666321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.852080 (E_RNA) where: Base-Base interactions energy: -557.412 where: short stacking energy: -240.224 Base-Backbone interact. energy: -0.306 local terms energy: -249.134766 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -77.972 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -772.411589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.411589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.606010 (E_RNA) where: Base-Base interactions energy: -532.910 where: short stacking energy: -224.820 Base-Backbone interact. energy: -0.277 local terms energy: -247.418838 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -71.130 Dist. restrs. and SS energy: 8.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -731.094441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.094441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.280332 (E_RNA) where: Base-Base interactions energy: -482.532 where: short stacking energy: -214.057 Base-Backbone interact. energy: -0.993 local terms energy: -249.755183 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -725.838520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.838520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.177385 (E_RNA) where: Base-Base interactions energy: -507.978 where: short stacking energy: -207.328 Base-Backbone interact. energy: -3.364 local terms energy: -223.835589 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -666.747468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.747468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.606074 (E_RNA) where: Base-Base interactions energy: -457.915 where: short stacking energy: -192.922 Base-Backbone interact. energy: 1.091 local terms energy: -211.782339 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -621.084396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.084396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.345586 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -185.482 Base-Backbone interact. energy: 1.862 local terms energy: -201.607995 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -915.090136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.090136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.155447 (E_RNA) where: Base-Base interactions energy: -629.002 where: short stacking energy: -266.087 Base-Backbone interact. energy: -0.582 local terms energy: -286.570808 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -62.874 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -83.364 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -910.229960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.229960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.875406 (E_RNA) where: Base-Base interactions energy: -633.761 where: short stacking energy: -273.488 Base-Backbone interact. energy: -0.141 local terms energy: -282.973305 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -83.108 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -840.880997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.880997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.919491 (E_RNA) where: Base-Base interactions energy: -583.486 where: short stacking energy: -250.352 Base-Backbone interact. energy: -0.320 local terms energy: -263.114021 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -76.033 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -820.049937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.049937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.336661 (E_RNA) where: Base-Base interactions energy: -571.848 where: short stacking energy: -249.792 Base-Backbone interact. energy: -0.996 local terms energy: -255.492407 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: 8.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -822.604734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.604734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.659966 (E_RNA) where: Base-Base interactions energy: -575.660 where: short stacking energy: -253.852 Base-Backbone interact. energy: -0.135 local terms energy: -251.864693 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -77.248 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -769.838286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.838286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.498465 (E_RNA) where: Base-Base interactions energy: -549.362 where: short stacking energy: -233.819 Base-Backbone interact. energy: -0.292 local terms energy: -227.844593 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -69.505 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -728.448715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.448715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.633014 (E_RNA) where: Base-Base interactions energy: -504.144 where: short stacking energy: -216.094 Base-Backbone interact. energy: -0.266 local terms energy: -226.223055 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -689.818679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.818679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.466688 (E_RNA) where: Base-Base interactions energy: -484.543 where: short stacking energy: -203.475 Base-Backbone interact. energy: -0.313 local terms energy: -210.611083 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -662.427433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.427433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.376331 (E_RNA) where: Base-Base interactions energy: -448.718 where: short stacking energy: -184.279 Base-Backbone interact. energy: 2.354 local terms energy: -218.012443 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -664.778824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.778824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.829956 (E_RNA) where: Base-Base interactions energy: -459.256 where: short stacking energy: -201.420 Base-Backbone interact. energy: -1.043 local terms energy: -209.530599 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -900.695757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.695757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.027127 (E_RNA) where: Base-Base interactions energy: -627.147 where: short stacking energy: -260.632 Base-Backbone interact. energy: -1.177 local terms energy: -273.703018 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -82.301 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -892.672776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.672776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.537685 (E_RNA) where: Base-Base interactions energy: -621.079 where: short stacking energy: -261.451 Base-Backbone interact. energy: -0.474 local terms energy: -277.985103 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -84.180 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -862.561740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.561740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.076127 (E_RNA) where: Base-Base interactions energy: -579.919 where: short stacking energy: -269.110 Base-Backbone interact. energy: -0.867 local terms energy: -288.290450 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -86.794 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -836.946117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.946117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.537350 (E_RNA) where: Base-Base interactions energy: -586.842 where: short stacking energy: -262.436 Base-Backbone interact. energy: -1.009 local terms energy: -255.686013 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -80.680 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -832.855101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.855101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.334447 (E_RNA) where: Base-Base interactions energy: -575.121 where: short stacking energy: -249.441 Base-Backbone interact. energy: -0.162 local terms energy: -263.050712 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -82.745 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -763.464265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.464265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.383270 (E_RNA) where: Base-Base interactions energy: -509.621 where: short stacking energy: -228.732 Base-Backbone interact. energy: -0.939 local terms energy: -253.823963 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -69.849 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -773.546707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.546707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.251191 (E_RNA) where: Base-Base interactions energy: -548.291 where: short stacking energy: -233.212 Base-Backbone interact. energy: -1.799 local terms energy: -232.161067 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -68.161 Dist. restrs. and SS energy: 8.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -715.831558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.831558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.762686 (E_RNA) where: Base-Base interactions energy: -492.973 where: short stacking energy: -222.156 Base-Backbone interact. energy: -0.750 local terms energy: -230.040013 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -66.654 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -652.687728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.687728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.229764 (E_RNA) where: Base-Base interactions energy: -435.597 where: short stacking energy: -176.005 Base-Backbone interact. energy: 2.123 local terms energy: -220.755317 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -61.530 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -667.811376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.811376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.574387 (E_RNA) where: Base-Base interactions energy: -451.921 where: short stacking energy: -199.608 Base-Backbone interact. energy: -1.467 local terms energy: -221.187031 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -899.097240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.097240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.621866 (E_RNA) where: Base-Base interactions energy: -616.616 where: short stacking energy: -270.595 Base-Backbone interact. energy: 0.552 local terms energy: -291.558556 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -49.756 tors. eta vs tors. theta energy: -82.092 Dist. restrs. and SS energy: 8.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -882.245093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.245093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.913574 (E_RNA) where: Base-Base interactions energy: -595.764 where: short stacking energy: -259.931 Base-Backbone interact. energy: -0.718 local terms energy: -286.431692 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -83.177 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -856.450338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.450338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.413063 (E_RNA) where: Base-Base interactions energy: -597.159 where: short stacking energy: -259.363 Base-Backbone interact. energy: -0.545 local terms energy: -266.708770 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -80.735 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -840.124500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.124500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.463721 (E_RNA) where: Base-Base interactions energy: -576.035 where: short stacking energy: -250.632 Base-Backbone interact. energy: 0.889 local terms energy: -271.318274 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -83.350 Dist. restrs. and SS energy: 6.339 (S_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: 218 Temperature: 1.100000 Total energy: -783.288475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.288475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.679874 (E_RNA) where: Base-Base interactions energy: -527.630 where: short stacking energy: -244.931 Base-Backbone interact. energy: -0.093 local terms energy: -256.956850 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -76.288 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -802.975443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.975443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.592853 (E_RNA) where: Base-Base interactions energy: -547.237 where: short stacking energy: -222.999 Base-Backbone interact. energy: -0.003 local terms energy: -264.352824 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -74.561 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -789.917322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.917322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.369698 (E_RNA) where: Base-Base interactions energy: -546.620 where: short stacking energy: -234.752 Base-Backbone interact. energy: -0.568 local terms energy: -251.181465 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -708.511187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.511187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.563669 (E_RNA) where: Base-Base interactions energy: -491.897 where: short stacking energy: -215.315 Base-Backbone interact. energy: -1.598 local terms energy: -223.068831 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -67.334 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -662.010234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.010234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.808237 (E_RNA) where: Base-Base interactions energy: -472.703 where: short stacking energy: -190.778 Base-Backbone interact. energy: -0.967 local terms energy: -197.137893 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -623.798990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.798990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.945378 (E_RNA) where: Base-Base interactions energy: -410.016 where: short stacking energy: -184.036 Base-Backbone interact. energy: -0.681 local terms energy: -215.248176 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -902.878683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.878683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.048188 (E_RNA) where: Base-Base interactions energy: -631.726 where: short stacking energy: -280.269 Base-Backbone interact. energy: -0.733 local terms energy: -277.589296 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -83.854 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -876.146772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.146772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.782602 (E_RNA) where: Base-Base interactions energy: -607.594 where: short stacking energy: -256.253 Base-Backbone interact. energy: 0.876 local terms energy: -277.063750 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -82.480 Dist. restrs. and SS energy: 7.636 (S_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: 219 Temperature: 1.000000 Total energy: -879.416743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.416743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.270828 (E_RNA) where: Base-Base interactions energy: -605.192 where: short stacking energy: -250.606 Base-Backbone interact. energy: -1.013 local terms energy: -274.065778 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -78.951 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -827.172159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.172159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.723423 (E_RNA) where: Base-Base interactions energy: -575.543 where: short stacking energy: -247.880 Base-Backbone interact. energy: -0.014 local terms energy: -258.166416 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -82.942 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -794.739253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.739253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.502651 (E_RNA) where: Base-Base interactions energy: -531.409 where: short stacking energy: -230.450 Base-Backbone interact. energy: -0.120 local terms energy: -263.973001 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -72.289 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -805.905921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.905921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.366469 (E_RNA) where: Base-Base interactions energy: -551.973 where: short stacking energy: -222.999 Base-Backbone interact. energy: -0.424 local terms energy: -260.970015 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -70.721 Dist. restrs. and SS energy: 7.461 (S_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: 219 Temperature: 1.200000 Total energy: -743.225966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.225966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.866843 (E_RNA) where: Base-Base interactions energy: -520.892 where: short stacking energy: -220.350 Base-Backbone interact. energy: -0.219 local terms energy: -229.755317 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -63.197 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -716.709563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.709563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.285142 (E_RNA) where: Base-Base interactions energy: -475.237 where: short stacking energy: -200.685 Base-Backbone interact. energy: -0.481 local terms energy: -248.567636 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -66.590 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -658.374999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.374999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.851847 (E_RNA) where: Base-Base interactions energy: -449.465 where: short stacking energy: -183.884 Base-Backbone interact. energy: -0.713 local terms energy: -213.673790 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -637.476222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.476222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.469724 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -172.830 Base-Backbone interact. energy: -2.531 local terms energy: -209.288257 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -57.629 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -898.086605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.086605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.133015 (E_RNA) where: Base-Base interactions energy: -620.943 where: short stacking energy: -271.166 Base-Backbone interact. energy: -0.685 local terms energy: -283.505166 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -82.931 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -873.246434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.246434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.231503 (E_RNA) where: Base-Base interactions energy: -615.496 where: short stacking energy: -267.445 Base-Backbone interact. energy: -1.962 local terms energy: -263.772938 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -79.790 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -863.484767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.484767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.530563 (E_RNA) where: Base-Base interactions energy: -603.324 where: short stacking energy: -266.885 Base-Backbone interact. energy: -0.293 local terms energy: -266.914105 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -79.083 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -863.945969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.945969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.803017 (E_RNA) where: Base-Base interactions energy: -593.680 where: short stacking energy: -269.931 Base-Backbone interact. energy: 0.357 local terms energy: -271.480087 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -86.088 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -822.022555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.022555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.154348 (E_RNA) where: Base-Base interactions energy: -565.798 where: short stacking energy: -234.149 Base-Backbone interact. energy: -0.085 local terms energy: -263.271688 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -79.217 Dist. restrs. and SS energy: 7.132 (S_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: 220 Temperature: 1.150000 Total energy: -755.593799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.593799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.020504 (E_RNA) where: Base-Base interactions energy: -505.321 where: short stacking energy: -223.040 Base-Backbone interact. energy: -0.955 local terms energy: -250.744732 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -70.131 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -747.800189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.800189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.801356 (E_RNA) where: Base-Base interactions energy: -531.510 where: short stacking energy: -216.018 Base-Backbone interact. energy: -0.854 local terms energy: -223.437731 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -694.928829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.928829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.221940 (E_RNA) where: Base-Base interactions energy: -479.316 where: short stacking energy: -195.213 Base-Backbone interact. energy: 1.521 local terms energy: -218.427136 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -61.191 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -663.068169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.068169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.872836 (E_RNA) where: Base-Base interactions energy: -464.627 where: short stacking energy: -204.567 Base-Backbone interact. energy: -0.591 local terms energy: -201.655655 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -65.869 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -651.532506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.532506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.699028 (E_RNA) where: Base-Base interactions energy: -433.295 where: short stacking energy: -181.632 Base-Backbone interact. energy: 1.869 local terms energy: -221.272484 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -903.692276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.692276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.030608 (E_RNA) where: Base-Base interactions energy: -627.506 where: short stacking energy: -274.452 Base-Backbone interact. energy: -0.108 local terms energy: -283.416780 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -84.241 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -882.968899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.968899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.975761 (E_RNA) where: Base-Base interactions energy: -623.547 where: short stacking energy: -268.381 Base-Backbone interact. energy: -0.811 local terms energy: -265.617448 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -79.442 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -855.729832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.729832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.127601 (E_RNA) where: Base-Base interactions energy: -598.501 where: short stacking energy: -266.853 Base-Backbone interact. energy: 0.147 local terms energy: -265.773788 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -83.481 Dist. restrs. and SS energy: 8.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -853.220281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.220281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.931795 (E_RNA) where: Base-Base interactions energy: -596.711 where: short stacking energy: -250.261 Base-Backbone interact. energy: -2.091 local terms energy: -256.129836 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -808.447502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.447502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.542573 (E_RNA) where: Base-Base interactions energy: -567.873 where: short stacking energy: -254.333 Base-Backbone interact. energy: -0.885 local terms energy: -247.783722 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -77.138 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -758.135416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.135416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.890753 (E_RNA) where: Base-Base interactions energy: -555.805 where: short stacking energy: -212.431 Base-Backbone interact. energy: 0.167 local terms energy: -211.252979 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 8.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -746.899238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.899238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.926156 (E_RNA) where: Base-Base interactions energy: -519.174 where: short stacking energy: -227.497 Base-Backbone interact. energy: -0.835 local terms energy: -228.917228 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -68.912 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -692.719328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.719328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.879459 (E_RNA) where: Base-Base interactions energy: -459.367 where: short stacking energy: -198.043 Base-Backbone interact. energy: -0.341 local terms energy: -234.171130 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -671.866381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.866381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.343470 (E_RNA) where: Base-Base interactions energy: -459.325 where: short stacking energy: -190.826 Base-Backbone interact. energy: -0.729 local terms energy: -218.289106 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -647.441138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.441138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.565052 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -200.832 Base-Backbone interact. energy: -0.323 local terms energy: -213.286223 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -59.042 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -887.525917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.525917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.934752 (E_RNA) where: Base-Base interactions energy: -616.953 where: short stacking energy: -260.189 Base-Backbone interact. energy: -0.062 local terms energy: -277.920094 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -82.908 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -888.198969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.198969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.648346 (E_RNA) where: Base-Base interactions energy: -614.240 where: short stacking energy: -271.937 Base-Backbone interact. energy: -0.302 local terms energy: -280.106784 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -85.897 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -848.488457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.488457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.349263 (E_RNA) where: Base-Base interactions energy: -597.901 where: short stacking energy: -257.537 Base-Backbone interact. energy: -0.225 local terms energy: -257.223075 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -86.724 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -845.755362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.755362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.294294 (E_RNA) where: Base-Base interactions energy: -591.811 where: short stacking energy: -256.805 Base-Backbone interact. energy: 0.762 local terms energy: -256.245630 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -79.854 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -803.813783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.813783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.318091 (E_RNA) where: Base-Base interactions energy: -556.986 where: short stacking energy: -251.418 Base-Backbone interact. energy: -0.396 local terms energy: -252.936075 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -71.445 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -797.678316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.678316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.221353 (E_RNA) where: Base-Base interactions energy: -552.831 where: short stacking energy: -230.511 Base-Backbone interact. energy: -1.923 local terms energy: -251.467551 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -75.590 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -727.154029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.154029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.001285 (E_RNA) where: Base-Base interactions energy: -496.534 where: short stacking energy: -213.259 Base-Backbone interact. energy: -0.969 local terms energy: -231.498223 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -68.946 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -681.934417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.934417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.714389 (E_RNA) where: Base-Base interactions energy: -458.872 where: short stacking energy: -192.578 Base-Backbone interact. energy: -0.085 local terms energy: -224.758061 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -652.063695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.063695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.114593 (E_RNA) where: Base-Base interactions energy: -445.002 where: short stacking energy: -195.151 Base-Backbone interact. energy: -0.544 local terms energy: -211.568298 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -650.063497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.063497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.288137 (E_RNA) where: Base-Base interactions energy: -456.103 where: short stacking energy: -195.351 Base-Backbone interact. energy: -0.915 local terms energy: -198.270361 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -912.475176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.475176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.311608 (E_RNA) where: Base-Base interactions energy: -629.666 where: short stacking energy: -269.588 Base-Backbone interact. energy: 2.413 local terms energy: -291.058653 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -81.900 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -866.863253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.863253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.845397 (E_RNA) where: Base-Base interactions energy: -587.566 where: short stacking energy: -252.596 Base-Backbone interact. energy: -0.471 local terms energy: -285.808607 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -43.863 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -865.045761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.045761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.973087 (E_RNA) where: Base-Base interactions energy: -602.879 where: short stacking energy: -261.699 Base-Backbone interact. energy: -0.418 local terms energy: -269.676234 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -82.579 Dist. restrs. and SS energy: 7.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -858.369932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.369932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.411121 (E_RNA) where: Base-Base interactions energy: -589.932 where: short stacking energy: -265.963 Base-Backbone interact. energy: -0.706 local terms energy: -268.773123 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -81.291 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -818.044078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.044078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.352845 (E_RNA) where: Base-Base interactions energy: -570.660 where: short stacking energy: -253.246 Base-Backbone interact. energy: -0.157 local terms energy: -253.536069 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -74.943 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -775.603849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.603849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.265412 (E_RNA) where: Base-Base interactions energy: -534.920 where: short stacking energy: -221.216 Base-Backbone interact. energy: -0.349 local terms energy: -247.997227 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -73.240 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -738.656407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.656407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.996646 (E_RNA) where: Base-Base interactions energy: -478.089 where: short stacking energy: -219.350 Base-Backbone interact. energy: -0.709 local terms energy: -262.198252 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -74.605 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -675.315732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.315732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.698616 (E_RNA) where: Base-Base interactions energy: -471.623 where: short stacking energy: -209.335 Base-Backbone interact. energy: -0.144 local terms energy: -206.931381 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -718.770881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.770881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.727295 (E_RNA) where: Base-Base interactions energy: -498.703 where: short stacking energy: -213.732 Base-Backbone interact. energy: -1.342 local terms energy: -220.681433 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -636.305661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.305661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.804375 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -179.843 Base-Backbone interact. energy: -0.495 local terms energy: -206.225824 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -890.930819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.930819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.798921 (E_RNA) where: Base-Base interactions energy: -617.356 where: short stacking energy: -257.886 Base-Backbone interact. energy: -0.420 local terms energy: -280.022381 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -79.304 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -866.685802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.685802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.376522 (E_RNA) where: Base-Base interactions energy: -601.015 where: short stacking energy: -261.944 Base-Backbone interact. energy: 1.295 local terms energy: -274.656990 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -76.086 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -861.017314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.017314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.229110 (E_RNA) where: Base-Base interactions energy: -599.927 where: short stacking energy: -253.528 Base-Backbone interact. energy: 1.418 local terms energy: -269.720078 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -854.368129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.368129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.446138 (E_RNA) where: Base-Base interactions energy: -583.053 where: short stacking energy: -250.042 Base-Backbone interact. energy: 0.016 local terms energy: -272.409546 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -78.187 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -792.486259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.486259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.289137 (E_RNA) where: Base-Base interactions energy: -550.969 where: short stacking energy: -231.676 Base-Backbone interact. energy: -0.246 local terms energy: -249.073434 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -71.215 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -788.323368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.323368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.936811 (E_RNA) where: Base-Base interactions energy: -544.797 where: short stacking energy: -231.852 Base-Backbone interact. energy: -0.453 local terms energy: -249.686657 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -731.738106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.738106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.578745 (E_RNA) where: Base-Base interactions energy: -491.472 where: short stacking energy: -210.418 Base-Backbone interact. energy: -0.700 local terms energy: -241.407269 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -69.047 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -661.597250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.597250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.747766 (E_RNA) where: Base-Base interactions energy: -436.128 where: short stacking energy: -187.459 Base-Backbone interact. energy: -0.436 local terms energy: -231.183970 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -57.419 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -724.444404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.444404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.249508 (E_RNA) where: Base-Base interactions energy: -477.654 where: short stacking energy: -217.032 Base-Backbone interact. energy: -0.551 local terms energy: -248.044885 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -76.531 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -645.208046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.208046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.245289 (E_RNA) where: Base-Base interactions energy: -444.690 where: short stacking energy: -197.916 Base-Backbone interact. energy: 0.673 local terms energy: -209.228567 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -894.332504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.332504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.179296 (E_RNA) where: Base-Base interactions energy: -630.927 where: short stacking energy: -270.357 Base-Backbone interact. energy: -0.141 local terms energy: -269.110980 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -80.057 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -854.197063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.197063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.742223 (E_RNA) where: Base-Base interactions energy: -592.674 where: short stacking energy: -252.962 Base-Backbone interact. energy: -0.712 local terms energy: -267.355556 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -77.132 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -858.727118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.727118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.561865 (E_RNA) where: Base-Base interactions energy: -592.755 where: short stacking energy: -263.196 Base-Backbone interact. energy: -1.001 local terms energy: -271.805363 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -79.110 Dist. restrs. and SS energy: 6.835 (S_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: 225 Temperature: 1.050000 Total energy: -834.917399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.917399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.632419 (E_RNA) where: Base-Base interactions energy: -566.902 where: short stacking energy: -255.395 Base-Backbone interact. energy: -0.461 local terms energy: -268.268850 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -80.514 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -828.020312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.020312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.608313 (E_RNA) where: Base-Base interactions energy: -577.233 where: short stacking energy: -240.571 Base-Backbone interact. energy: -1.006 local terms energy: -256.369341 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -77.499 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -757.337866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.337866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.753105 (E_RNA) where: Base-Base interactions energy: -531.533 where: short stacking energy: -227.251 Base-Backbone interact. energy: -0.572 local terms energy: -231.647677 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -65.978 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -756.593859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.593859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.552838 (E_RNA) where: Base-Base interactions energy: -524.907 where: short stacking energy: -220.382 Base-Backbone interact. energy: -0.480 local terms energy: -232.165808 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -75.372 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -669.293343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.293343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.088551 (E_RNA) where: Base-Base interactions energy: -476.893 where: short stacking energy: -202.190 Base-Backbone interact. energy: -0.349 local terms energy: -198.846549 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -630.999463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.999463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.297012 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -176.228 Base-Backbone interact. energy: -1.359 local terms energy: -207.980683 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -618.986149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.986149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.043765 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -176.976 Base-Backbone interact. energy: -0.479 local terms energy: -204.876669 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -903.637926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.637926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.120337 (E_RNA) where: Base-Base interactions energy: -635.867 where: short stacking energy: -268.505 Base-Backbone interact. energy: -0.316 local terms energy: -274.937867 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -81.693 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -857.253987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.253987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.093635 (E_RNA) where: Base-Base interactions energy: -586.653 where: short stacking energy: -255.299 Base-Backbone interact. energy: -0.388 local terms energy: -278.053268 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -60.427 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -79.692 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -857.149828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.149828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.787761 (E_RNA) where: Base-Base interactions energy: -600.021 where: short stacking energy: -260.768 Base-Backbone interact. energy: -0.065 local terms energy: -264.701515 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -77.988 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -847.182239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.182239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.326806 (E_RNA) where: Base-Base interactions energy: -588.056 where: short stacking energy: -247.234 Base-Backbone interact. energy: -0.255 local terms energy: -260.015473 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -77.435 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -820.102621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.102621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.916809 (E_RNA) where: Base-Base interactions energy: -568.330 where: short stacking energy: -251.021 Base-Backbone interact. energy: -0.929 local terms energy: -258.658153 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -77.736 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -775.759281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.759281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.812358 (E_RNA) where: Base-Base interactions energy: -532.167 where: short stacking energy: -224.042 Base-Backbone interact. energy: -0.143 local terms energy: -251.502302 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -72.313 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -760.890350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.890350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.150330 (E_RNA) where: Base-Base interactions energy: -507.180 where: short stacking energy: -231.335 Base-Backbone interact. energy: -1.024 local terms energy: -253.946021 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -78.076 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -678.326781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.326781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.981780 (E_RNA) where: Base-Base interactions energy: -456.296 where: short stacking energy: -198.218 Base-Backbone interact. energy: -0.718 local terms energy: -226.968032 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -59.353 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -644.892828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.892828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.041417 (E_RNA) where: Base-Base interactions energy: -447.109 where: short stacking energy: -188.906 Base-Backbone interact. energy: -0.521 local terms energy: -205.411302 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -650.757520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.757520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.270848 (E_RNA) where: Base-Base interactions energy: -446.260 where: short stacking energy: -191.710 Base-Backbone interact. energy: 2.358 local terms energy: -208.369142 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -53.050 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -899.339870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.339870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.288385 (E_RNA) where: Base-Base interactions energy: -609.134 where: short stacking energy: -243.217 Base-Backbone interact. energy: -0.286 local terms energy: -296.867569 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -58.788 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -81.096 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -871.536474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.536474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.955816 (E_RNA) where: Base-Base interactions energy: -610.003 where: short stacking energy: -259.135 Base-Backbone interact. energy: 0.858 local terms energy: -269.811182 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -80.006 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -869.036140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.036140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.372431 (E_RNA) where: Base-Base interactions energy: -605.211 where: short stacking energy: -262.894 Base-Backbone interact. energy: -1.038 local terms energy: -270.123253 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -81.738 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -830.527939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.527939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.226075 (E_RNA) where: Base-Base interactions energy: -586.399 where: short stacking energy: -247.102 Base-Backbone interact. energy: -1.370 local terms energy: -251.456539 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -75.732 Dist. restrs. and SS energy: 8.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -828.079368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.079368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.433597 (E_RNA) where: Base-Base interactions energy: -552.094 where: short stacking energy: -253.367 Base-Backbone interact. energy: -1.656 local terms energy: -275.684232 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -77.357 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -797.901428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.901428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.372099 (E_RNA) where: Base-Base interactions energy: -558.741 where: short stacking energy: -246.402 Base-Backbone interact. energy: -1.927 local terms energy: -243.704143 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -76.297 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -735.820343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.820343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.364199 (E_RNA) where: Base-Base interactions energy: -504.996 where: short stacking energy: -221.725 Base-Backbone interact. energy: -0.290 local terms energy: -232.078419 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -75.689 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -669.655014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.655014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.870527 (E_RNA) where: Base-Base interactions energy: -451.568 where: short stacking energy: -213.162 Base-Backbone interact. energy: -0.907 local terms energy: -224.395033 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -633.185018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.185018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.219437 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -182.764 Base-Backbone interact. energy: -0.794 local terms energy: -207.345589 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -642.018403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.018403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.250132 (E_RNA) where: Base-Base interactions energy: -449.772 where: short stacking energy: -193.078 Base-Backbone interact. energy: -0.717 local terms energy: -197.761792 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -914.161110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.161110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.236619 (E_RNA) where: Base-Base interactions energy: -641.608 where: short stacking energy: -280.207 Base-Backbone interact. energy: -0.474 local terms energy: -280.154314 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -87.352 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -865.766597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.766597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.932265 (E_RNA) where: Base-Base interactions energy: -590.955 where: short stacking energy: -250.367 Base-Backbone interact. energy: -0.497 local terms energy: -281.479524 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -61.093 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -83.832 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -839.305940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.305940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.100081 (E_RNA) where: Base-Base interactions energy: -586.797 where: short stacking energy: -239.234 Base-Backbone interact. energy: -1.311 local terms energy: -259.992887 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -78.182 Dist. restrs. and SS energy: 8.794 (S_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: 228 Temperature: 1.050000 Total energy: -828.751509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.751509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.108942 (E_RNA) where: Base-Base interactions energy: -580.601 where: short stacking energy: -235.852 Base-Backbone interact. energy: 0.933 local terms energy: -256.440717 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -74.348 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -810.545537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.545537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.674758 (E_RNA) where: Base-Base interactions energy: -565.508 where: short stacking energy: -258.851 Base-Backbone interact. energy: -0.449 local terms energy: -245.717389 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -79.160 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -796.749541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.749541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.422878 (E_RNA) where: Base-Base interactions energy: -547.149 where: short stacking energy: -224.092 Base-Backbone interact. energy: -0.951 local terms energy: -255.322908 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -71.684 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -720.380636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.380636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.831206 (E_RNA) where: Base-Base interactions energy: -491.237 where: short stacking energy: -209.970 Base-Backbone interact. energy: -2.640 local terms energy: -233.954723 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -67.641 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -699.895342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.895342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.219366 (E_RNA) where: Base-Base interactions energy: -477.778 where: short stacking energy: -206.333 Base-Backbone interact. energy: 0.045 local terms energy: -229.487267 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -641.636118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.636118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.060465 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -185.681 Base-Backbone interact. energy: 0.464 local terms energy: -219.567788 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -651.399798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.399798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.776431 (E_RNA) where: Base-Base interactions energy: -443.018 where: short stacking energy: -197.224 Base-Backbone interact. energy: 0.455 local terms energy: -213.213461 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -917.113942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.113942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.600318 (E_RNA) where: Base-Base interactions energy: -641.610 where: short stacking energy: -271.375 Base-Backbone interact. energy: -0.464 local terms energy: -282.526525 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -88.801 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -862.836291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.836291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.782345 (E_RNA) where: Base-Base interactions energy: -600.128 where: short stacking energy: -250.375 Base-Backbone interact. energy: 0.464 local terms energy: -270.118481 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -80.645 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -843.627827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.627827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.661611 (E_RNA) where: Base-Base interactions energy: -584.802 where: short stacking energy: -248.723 Base-Backbone interact. energy: -0.414 local terms energy: -267.445044 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -80.214 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -820.234337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.234337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.625210 (E_RNA) where: Base-Base interactions energy: -564.443 where: short stacking energy: -226.985 Base-Backbone interact. energy: 0.618 local terms energy: -257.799524 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -72.260 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -825.126285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.126285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.294143 (E_RNA) where: Base-Base interactions energy: -565.972 where: short stacking energy: -240.990 Base-Backbone interact. energy: -1.132 local terms energy: -266.190636 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -77.590 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -760.686942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.686942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.145873 (E_RNA) where: Base-Base interactions energy: -541.339 where: short stacking energy: -218.034 Base-Backbone interact. energy: 0.306 local terms energy: -225.113671 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -734.097491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.097491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.435831 (E_RNA) where: Base-Base interactions energy: -497.085 where: short stacking energy: -214.288 Base-Backbone interact. energy: 0.874 local terms energy: -246.225016 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -651.581981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.581981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.047340 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -188.907 Base-Backbone interact. energy: -0.483 local terms energy: -220.968381 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -56.544 Dist. restrs. and SS energy: 10.465 (S_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: 229 Temperature: 1.300000 Total energy: -669.673002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.673002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.980977 (E_RNA) where: Base-Base interactions energy: -463.871 where: short stacking energy: -196.231 Base-Backbone interact. energy: -0.251 local terms energy: -211.858833 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -57.379 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -635.355648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.355648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.962359 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -184.789 Base-Backbone interact. energy: -1.082 local terms energy: -208.809340 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -927.224786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.224786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.507365 (E_RNA) where: Base-Base interactions energy: -648.962 where: short stacking energy: -263.017 Base-Backbone interact. energy: -1.183 local terms energy: -284.362300 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -82.841 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -873.750445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.750445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.339621 (E_RNA) where: Base-Base interactions energy: -610.499 where: short stacking energy: -270.107 Base-Backbone interact. energy: -0.395 local terms energy: -270.444826 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -83.777 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -849.731339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.731339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.911773 (E_RNA) where: Base-Base interactions energy: -585.697 where: short stacking energy: -249.447 Base-Backbone interact. energy: -0.778 local terms energy: -265.435895 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -75.632 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -835.016648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.016648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.797443 (E_RNA) where: Base-Base interactions energy: -592.037 where: short stacking energy: -254.066 Base-Backbone interact. energy: -1.410 local terms energy: -249.350237 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -82.830 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -812.374113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.374113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.126630 (E_RNA) where: Base-Base interactions energy: -567.150 where: short stacking energy: -234.754 Base-Backbone interact. energy: -0.650 local terms energy: -251.326331 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -78.112 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -763.425753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.425753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.045489 (E_RNA) where: Base-Base interactions energy: -538.070 where: short stacking energy: -220.943 Base-Backbone interact. energy: -0.274 local terms energy: -233.701509 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -746.759495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.759495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.032369 (E_RNA) where: Base-Base interactions energy: -532.389 where: short stacking energy: -219.463 Base-Backbone interact. energy: -0.085 local terms energy: -220.558605 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -68.962 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -680.878795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.878795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.744142 (E_RNA) where: Base-Base interactions energy: -455.741 where: short stacking energy: -185.824 Base-Backbone interact. energy: -0.431 local terms energy: -226.571857 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -673.157950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.157950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.821855 (E_RNA) where: Base-Base interactions energy: -477.051 where: short stacking energy: -206.256 Base-Backbone interact. energy: -0.536 local terms energy: -201.235166 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -618.723355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.723355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.468379 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -182.604 Base-Backbone interact. energy: -1.195 local terms energy: -206.586167 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -897.603422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.603422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.882080 (E_RNA) where: Base-Base interactions energy: -625.825 where: short stacking energy: -262.898 Base-Backbone interact. energy: -0.762 local terms energy: -277.294798 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -78.616 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -879.734712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.734712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.974789 (E_RNA) where: Base-Base interactions energy: -616.203 where: short stacking energy: -265.956 Base-Backbone interact. energy: -0.746 local terms energy: -270.025438 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -79.049 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -853.451087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.451087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.124496 (E_RNA) where: Base-Base interactions energy: -586.329 where: short stacking energy: -250.657 Base-Backbone interact. energy: -0.608 local terms energy: -267.187882 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -80.892 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -821.329313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.329313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.930846 (E_RNA) where: Base-Base interactions energy: -572.396 where: short stacking energy: -254.201 Base-Backbone interact. energy: -0.200 local terms energy: -257.334193 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -79.622 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -807.381037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.381037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.189698 (E_RNA) where: Base-Base interactions energy: -571.900 where: short stacking energy: -242.547 Base-Backbone interact. energy: -0.402 local terms energy: -241.888119 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -72.699 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -754.685809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.685809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.431480 (E_RNA) where: Base-Base interactions energy: -520.680 where: short stacking energy: -226.014 Base-Backbone interact. energy: -0.196 local terms energy: -240.556069 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -74.380 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -748.443344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.443344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.187296 (E_RNA) where: Base-Base interactions energy: -521.407 where: short stacking energy: -219.212 Base-Backbone interact. energy: -1.715 local terms energy: -234.065187 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -66.331 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -676.350200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.350200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.601376 (E_RNA) where: Base-Base interactions energy: -477.015 where: short stacking energy: -215.407 Base-Backbone interact. energy: -0.978 local terms energy: -200.608298 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -648.352142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.352142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.122277 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -179.894 Base-Backbone interact. energy: -0.951 local terms energy: -207.964321 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -638.465590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.465590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.130311 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -187.500 Base-Backbone interact. energy: -0.771 local terms energy: -206.396646 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -886.667311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.667311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.578926 (E_RNA) where: Base-Base interactions energy: -608.754 where: short stacking energy: -269.453 Base-Backbone interact. energy: -1.156 local terms energy: -284.669054 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -86.566 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -890.307206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.307206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.626000 (E_RNA) where: Base-Base interactions energy: -615.925 where: short stacking energy: -257.333 Base-Backbone interact. energy: -0.062 local terms energy: -282.638610 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -86.829 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -849.976797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.976797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.940284 (E_RNA) where: Base-Base interactions energy: -590.955 where: short stacking energy: -249.285 Base-Backbone interact. energy: -0.795 local terms energy: -259.191126 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -79.877 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -837.271380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.271380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.467729 (E_RNA) where: Base-Base interactions energy: -599.924 where: short stacking energy: -259.953 Base-Backbone interact. energy: -0.263 local terms energy: -245.280699 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -74.882 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -812.576550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.576550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.130039 (E_RNA) where: Base-Base interactions energy: -586.790 where: short stacking energy: -249.488 Base-Backbone interact. energy: -1.235 local terms energy: -233.104761 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -78.191 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -757.004333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.004333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.234313 (E_RNA) where: Base-Base interactions energy: -525.554 where: short stacking energy: -237.398 Base-Backbone interact. energy: -0.768 local terms energy: -237.912750 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -66.524 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -718.440527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.440527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.972687 (E_RNA) where: Base-Base interactions energy: -488.845 where: short stacking energy: -216.222 Base-Backbone interact. energy: -2.415 local terms energy: -228.712346 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -702.152985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.152985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.595860 (E_RNA) where: Base-Base interactions energy: -469.812 where: short stacking energy: -202.505 Base-Backbone interact. energy: -0.733 local terms energy: -239.051221 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -71.816 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -650.641078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.641078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.108467 (E_RNA) where: Base-Base interactions energy: -446.790 where: short stacking energy: -184.024 Base-Backbone interact. energy: -0.595 local terms energy: -208.723516 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -653.401859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.401859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.695958 (E_RNA) where: Base-Base interactions energy: -450.782 where: short stacking energy: -181.952 Base-Backbone interact. energy: -0.226 local terms energy: -209.687474 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -888.126880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.126880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.168533 (E_RNA) where: Base-Base interactions energy: -609.734 where: short stacking energy: -262.512 Base-Backbone interact. energy: 0.809 local terms energy: -286.243369 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -84.820 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -884.490185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.490185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.106498 (E_RNA) where: Base-Base interactions energy: -623.472 where: short stacking energy: -270.738 Base-Backbone interact. energy: -0.210 local terms energy: -269.424566 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -82.505 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -858.328369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.328369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.463892 (E_RNA) where: Base-Base interactions energy: -601.529 where: short stacking energy: -257.726 Base-Backbone interact. energy: -0.951 local terms energy: -256.983692 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -83.052 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -850.898754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.898754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.501415 (E_RNA) where: Base-Base interactions energy: -595.046 where: short stacking energy: -246.315 Base-Backbone interact. energy: -1.950 local terms energy: -262.505608 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -78.712 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -810.694651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.694651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.339923 (E_RNA) where: Base-Base interactions energy: -566.977 where: short stacking energy: -238.324 Base-Backbone interact. energy: 0.005 local terms energy: -250.367800 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -79.561 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -758.516700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.516700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.092102 (E_RNA) where: Base-Base interactions energy: -535.415 where: short stacking energy: -233.848 Base-Backbone interact. energy: -0.835 local terms energy: -229.842572 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -70.276 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -735.304606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.304606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.082321 (E_RNA) where: Base-Base interactions energy: -506.981 where: short stacking energy: -216.172 Base-Backbone interact. energy: -0.817 local terms energy: -228.284093 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -61.533 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -683.341637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.341637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.805078 (E_RNA) where: Base-Base interactions energy: -483.208 where: short stacking energy: -188.121 Base-Backbone interact. energy: -0.692 local terms energy: -206.904813 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -664.774172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.774172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.208841 (E_RNA) where: Base-Base interactions energy: -468.206 where: short stacking energy: -203.816 Base-Backbone interact. energy: -0.207 local terms energy: -201.795584 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -62.781 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -642.935360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.935360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.053228 (E_RNA) where: Base-Base interactions energy: -440.118 where: short stacking energy: -181.708 Base-Backbone interact. energy: 1.601 local terms energy: -213.535476 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -904.976356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.976356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.140915 (E_RNA) where: Base-Base interactions energy: -623.783 where: short stacking energy: -258.722 Base-Backbone interact. energy: -0.871 local terms energy: -287.487441 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -867.692911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.692911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.329614 (E_RNA) where: Base-Base interactions energy: -610.850 where: short stacking energy: -254.110 Base-Backbone interact. energy: -1.601 local terms energy: -263.878425 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -60.860 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -77.295 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -855.342059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.342059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.885155 (E_RNA) where: Base-Base interactions energy: -606.742 where: short stacking energy: -245.015 Base-Backbone interact. energy: -0.690 local terms energy: -255.452690 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -68.980 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -814.458886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.458886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.529454 (E_RNA) where: Base-Base interactions energy: -570.931 where: short stacking energy: -241.063 Base-Backbone interact. energy: -1.153 local terms energy: -243.445490 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -74.903 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -827.933395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.933395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.808813 (E_RNA) where: Base-Base interactions energy: -579.230 where: short stacking energy: -242.795 Base-Backbone interact. energy: 0.647 local terms energy: -257.225762 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -72.850 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -734.295579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.295579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.906702 (E_RNA) where: Base-Base interactions energy: -496.786 where: short stacking energy: -215.179 Base-Backbone interact. energy: -0.378 local terms energy: -244.742154 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -69.125 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -714.253011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.253011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.627483 (E_RNA) where: Base-Base interactions energy: -474.690 where: short stacking energy: -195.495 Base-Backbone interact. energy: -2.133 local terms energy: -243.804868 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -67.367 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -708.225980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.225980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.381371 (E_RNA) where: Base-Base interactions energy: -475.505 where: short stacking energy: -209.834 Base-Backbone interact. energy: 0.280 local terms energy: -235.156193 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -69.227 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -682.541844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.541844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.247332 (E_RNA) where: Base-Base interactions energy: -475.170 where: short stacking energy: -191.364 Base-Backbone interact. energy: -1.875 local terms energy: -214.202451 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -631.305683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.305683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.789095 (E_RNA) where: Base-Base interactions energy: -430.042 where: short stacking energy: -179.701 Base-Backbone interact. energy: -0.778 local terms energy: -203.969469 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -902.585097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.585097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.301983 (E_RNA) where: Base-Base interactions energy: -626.425 where: short stacking energy: -267.543 Base-Backbone interact. energy: -0.361 local terms energy: -283.516164 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -48.458 tors. eta vs tors. theta energy: -82.793 Dist. restrs. and SS energy: 7.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -879.512441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.512441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.515071 (E_RNA) where: Base-Base interactions energy: -621.141 where: short stacking energy: -251.735 Base-Backbone interact. energy: -0.003 local terms energy: -266.370592 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -76.680 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -862.817891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.817891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.583739 (E_RNA) where: Base-Base interactions energy: -601.730 where: short stacking energy: -233.532 Base-Backbone interact. energy: -1.126 local terms energy: -266.728216 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -825.149741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.149741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.187575 (E_RNA) where: Base-Base interactions energy: -568.272 where: short stacking energy: -243.177 Base-Backbone interact. energy: -0.055 local terms energy: -264.860762 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -81.027 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -802.694697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.694697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.129212 (E_RNA) where: Base-Base interactions energy: -548.334 where: short stacking energy: -236.350 Base-Backbone interact. energy: -0.943 local terms energy: -255.852376 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -797.502171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.502171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.883273 (E_RNA) where: Base-Base interactions energy: -552.308 where: short stacking energy: -235.355 Base-Backbone interact. energy: -1.241 local terms energy: -252.334003 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -79.197 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -729.818547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.818547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.149581 (E_RNA) where: Base-Base interactions energy: -492.957 where: short stacking energy: -209.752 Base-Backbone interact. energy: -0.331 local terms energy: -243.861747 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -70.794 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -672.435426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.435426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.569148 (E_RNA) where: Base-Base interactions energy: -478.972 where: short stacking energy: -211.798 Base-Backbone interact. energy: -0.285 local terms energy: -200.312205 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -60.108 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -667.318462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.318462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.319296 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -206.451 Base-Backbone interact. energy: -1.183 local terms energy: -227.569718 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -62.033 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -675.549304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.549304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.085151 (E_RNA) where: Base-Base interactions energy: -469.337 where: short stacking energy: -184.188 Base-Backbone interact. energy: 0.814 local terms energy: -215.562212 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -60.692 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -880.148404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.148404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.275225 (E_RNA) where: Base-Base interactions energy: -610.609 where: short stacking energy: -257.515 Base-Backbone interact. energy: -0.597 local terms energy: -276.068839 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -81.414 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -866.885974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.885974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.704224 (E_RNA) where: Base-Base interactions energy: -612.152 where: short stacking energy: -273.585 Base-Backbone interact. energy: -0.823 local terms energy: -259.729163 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -86.449 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -849.476918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.476918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.587920 (E_RNA) where: Base-Base interactions energy: -605.622 where: short stacking energy: -270.763 Base-Backbone interact. energy: -0.475 local terms energy: -252.490743 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -77.950 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -836.937206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.937206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.663005 (E_RNA) where: Base-Base interactions energy: -589.675 where: short stacking energy: -256.405 Base-Backbone interact. energy: -0.362 local terms energy: -255.625819 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -79.916 Dist. restrs. and SS energy: 8.726 (S_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: 236 Temperature: 1.100000 Total energy: -834.548586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.548586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.619969 (E_RNA) where: Base-Base interactions energy: -577.836 where: short stacking energy: -243.276 Base-Backbone interact. energy: -2.747 local terms energy: -262.036995 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -73.675 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -802.264575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.264575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.999619 (E_RNA) where: Base-Base interactions energy: -555.439 where: short stacking energy: -248.088 Base-Backbone interact. energy: -0.214 local terms energy: -248.346813 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -79.292 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -729.557976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.557976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.860957 (E_RNA) where: Base-Base interactions energy: -511.185 where: short stacking energy: -209.640 Base-Backbone interact. energy: -0.434 local terms energy: -226.242681 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -70.015 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -672.160194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.160194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.182268 (E_RNA) where: Base-Base interactions energy: -455.748 where: short stacking energy: -204.303 Base-Backbone interact. energy: -0.840 local terms energy: -219.593919 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -681.249631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.249631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.557671 (E_RNA) where: Base-Base interactions energy: -471.194 where: short stacking energy: -191.163 Base-Backbone interact. energy: -0.302 local terms energy: -213.060972 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -667.021626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.021626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.183203 (E_RNA) where: Base-Base interactions energy: -456.467 where: short stacking energy: -202.373 Base-Backbone interact. energy: -0.523 local terms energy: -212.192957 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -58.804 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -891.027268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.027268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.218406 (E_RNA) where: Base-Base interactions energy: -606.854 where: short stacking energy: -271.294 Base-Backbone interact. energy: -0.149 local terms energy: -291.215385 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -89.698 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -879.218065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.218065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.670083 (E_RNA) where: Base-Base interactions energy: -612.637 where: short stacking energy: -260.529 Base-Backbone interact. energy: -0.851 local terms energy: -273.181416 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -59.108 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -87.075 Dist. restrs. and SS energy: 7.452 (S_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: 237 Temperature: 1.000000 Total energy: -856.322534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.322534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.968656 (E_RNA) where: Base-Base interactions energy: -596.443 where: short stacking energy: -259.092 Base-Backbone interact. energy: -0.114 local terms energy: -266.411816 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -84.038 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -826.418730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.418730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.264935 (E_RNA) where: Base-Base interactions energy: -582.325 where: short stacking energy: -245.553 Base-Backbone interact. energy: -0.787 local terms energy: -251.152628 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -73.970 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -820.178020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.178020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.992395 (E_RNA) where: Base-Base interactions energy: -565.197 where: short stacking energy: -244.408 Base-Backbone interact. energy: -0.427 local terms energy: -260.367680 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -82.647 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -799.259889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.259889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.773717 (E_RNA) where: Base-Base interactions energy: -550.716 where: short stacking energy: -243.659 Base-Backbone interact. energy: -0.221 local terms energy: -250.836520 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -75.336 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -727.314195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.314195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.824871 (E_RNA) where: Base-Base interactions energy: -487.345 where: short stacking energy: -207.735 Base-Backbone interact. energy: -0.204 local terms energy: -246.276026 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -719.436589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.436589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.460195 (E_RNA) where: Base-Base interactions energy: -503.232 where: short stacking energy: -224.455 Base-Backbone interact. energy: 0.587 local terms energy: -220.815049 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -636.738160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.738160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.878342 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -194.914 Base-Backbone interact. energy: 1.485 local terms energy: -199.174711 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -658.111125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.111125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.261395 (E_RNA) where: Base-Base interactions energy: -472.805 where: short stacking energy: -194.125 Base-Backbone interact. energy: -0.513 local terms energy: -186.943170 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -910.824187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.824187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.304539 (E_RNA) where: Base-Base interactions energy: -627.233 where: short stacking energy: -276.284 Base-Backbone interact. energy: 1.349 local terms energy: -294.420893 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -87.109 Dist. restrs. and SS energy: 9.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -889.749639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.749639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.343009 (E_RNA) where: Base-Base interactions energy: -628.844 where: short stacking energy: -269.258 Base-Backbone interact. energy: -0.443 local terms energy: -269.056742 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -88.044 Dist. restrs. and SS energy: 8.593 (S_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: 238 Temperature: 1.000000 Total energy: -862.884201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.884201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.982172 (E_RNA) where: Base-Base interactions energy: -613.546 where: short stacking energy: -252.970 Base-Backbone interact. energy: 1.948 local terms energy: -258.383868 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -86.274 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -836.754197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.754197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.137591 (E_RNA) where: Base-Base interactions energy: -582.089 where: short stacking energy: -248.789 Base-Backbone interact. energy: -0.716 local terms energy: -262.331694 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -81.948 Dist. restrs. and SS energy: 8.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -828.723642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.723642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.253944 (E_RNA) where: Base-Base interactions energy: -592.888 where: short stacking energy: -256.846 Base-Backbone interact. energy: -0.864 local terms energy: -243.501535 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -77.978 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -774.393989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.393989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.688869 (E_RNA) where: Base-Base interactions energy: -534.274 where: short stacking energy: -216.240 Base-Backbone interact. energy: 0.303 local terms energy: -241.718350 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -71.686 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -734.972961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.972961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.216365 (E_RNA) where: Base-Base interactions energy: -507.924 where: short stacking energy: -220.094 Base-Backbone interact. energy: -0.902 local terms energy: -228.390406 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -68.392 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -712.059496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.059496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.360223 (E_RNA) where: Base-Base interactions energy: -487.796 where: short stacking energy: -211.629 Base-Backbone interact. energy: -0.131 local terms energy: -231.433660 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -644.505223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.505223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.027832 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -205.924 Base-Backbone interact. energy: -0.741 local terms energy: -197.098981 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -54.102 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -635.062868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.062868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.200251 (E_RNA) where: Base-Base interactions energy: -442.022 where: short stacking energy: -189.787 Base-Backbone interact. energy: 0.096 local terms energy: -199.273727 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -54.235 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -881.772824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.772824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.041274 (E_RNA) where: Base-Base interactions energy: -622.551 where: short stacking energy: -261.037 Base-Backbone interact. energy: -1.117 local terms energy: -266.373135 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -876.651463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.651463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.723104 (E_RNA) where: Base-Base interactions energy: -616.829 where: short stacking energy: -258.094 Base-Backbone interact. energy: -0.430 local terms energy: -266.464007 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -80.824 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -865.118962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.118962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.730571 (E_RNA) where: Base-Base interactions energy: -603.195 where: short stacking energy: -246.708 Base-Backbone interact. energy: 0.154 local terms energy: -269.689792 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -83.021 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -823.258035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.258035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.301453 (E_RNA) where: Base-Base interactions energy: -566.073 where: short stacking energy: -241.641 Base-Backbone interact. energy: -0.339 local terms energy: -263.888972 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -72.949 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -819.552778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.552778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.428519 (E_RNA) where: Base-Base interactions energy: -564.094 where: short stacking energy: -244.187 Base-Backbone interact. energy: 1.823 local terms energy: -265.157076 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -79.453 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -761.891190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.891190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.906682 (E_RNA) where: Base-Base interactions energy: -541.110 where: short stacking energy: -218.859 Base-Backbone interact. energy: -1.776 local terms energy: -223.021245 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -63.724 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -734.441957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.441957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.674812 (E_RNA) where: Base-Base interactions energy: -503.859 where: short stacking energy: -214.784 Base-Backbone interact. energy: -0.422 local terms energy: -231.394109 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -65.228 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -710.310971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.310971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.321240 (E_RNA) where: Base-Base interactions energy: -503.680 where: short stacking energy: -201.914 Base-Backbone interact. energy: -0.319 local terms energy: -214.322012 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -682.731902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.731902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.920196 (E_RNA) where: Base-Base interactions energy: -468.211 where: short stacking energy: -209.346 Base-Backbone interact. energy: -1.484 local terms energy: -214.225911 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -609.051970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.051970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.296939 (E_RNA) where: Base-Base interactions energy: -429.875 where: short stacking energy: -178.064 Base-Backbone interact. energy: 0.107 local terms energy: -185.528904 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -920.191525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.191525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.297404 (E_RNA) where: Base-Base interactions energy: -634.139 where: short stacking energy: -262.922 Base-Backbone interact. energy: -0.452 local terms energy: -292.706337 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -61.071 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -84.492 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -869.302004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.302004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.725111 (E_RNA) where: Base-Base interactions energy: -602.446 where: short stacking energy: -249.351 Base-Backbone interact. energy: 0.425 local terms energy: -274.704890 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -79.625 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -857.022097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.022097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.025103 (E_RNA) where: Base-Base interactions energy: -582.470 where: short stacking energy: -251.532 Base-Backbone interact. energy: -0.122 local terms energy: -281.433416 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -85.071 Dist. restrs. and SS energy: 7.003 (S_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: -824.219179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.219179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.173901 (E_RNA) where: Base-Base interactions energy: -564.951 where: short stacking energy: -249.583 Base-Backbone interact. energy: -1.139 local terms energy: -265.084297 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -81.954 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -823.427864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.427864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.323321 (E_RNA) where: Base-Base interactions energy: -579.857 where: short stacking energy: -240.562 Base-Backbone interact. energy: -0.187 local terms energy: -251.279486 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -79.526 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -789.739838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.739838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.768985 (E_RNA) where: Base-Base interactions energy: -533.774 where: short stacking energy: -235.979 Base-Backbone interact. energy: -0.202 local terms energy: -256.793259 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -743.491617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.491617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.581008 (E_RNA) where: Base-Base interactions energy: -501.415 where: short stacking energy: -214.320 Base-Backbone interact. energy: -0.900 local terms energy: -243.265930 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -732.793074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.793074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.586224 (E_RNA) where: Base-Base interactions energy: -517.159 where: short stacking energy: -206.327 Base-Backbone interact. energy: -0.233 local terms energy: -223.194778 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -61.382 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -672.367497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.367497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.071971 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -187.678 Base-Backbone interact. energy: -0.978 local terms energy: -233.488314 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -633.989977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.989977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.081395 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -182.017 Base-Backbone interact. energy: -1.060 local terms energy: -199.838240 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -909.061520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.061520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.866496 (E_RNA) where: Base-Base interactions energy: -640.141 where: short stacking energy: -269.612 Base-Backbone interact. energy: -0.146 local terms energy: -275.578648 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -84.590 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -872.506944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.506944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.341172 (E_RNA) where: Base-Base interactions energy: -608.330 where: short stacking energy: -264.523 Base-Backbone interact. energy: -0.272 local terms energy: -272.739632 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -857.749262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.749262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.886536 (E_RNA) where: Base-Base interactions energy: -602.028 where: short stacking energy: -266.864 Base-Backbone interact. energy: -1.190 local terms energy: -261.668466 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -75.745 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -839.920693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.920693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.261078 (E_RNA) where: Base-Base interactions energy: -568.228 where: short stacking energy: -247.823 Base-Backbone interact. energy: -0.012 local terms energy: -279.021709 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -84.463 Dist. restrs. and SS energy: 7.340 (S_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: 241 Temperature: 1.100000 Total energy: -845.692132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.692132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.710344 (E_RNA) where: Base-Base interactions energy: -587.760 where: short stacking energy: -244.554 Base-Backbone interact. energy: -0.196 local terms energy: -265.754519 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -75.385 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -780.886224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.886224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.698896 (E_RNA) where: Base-Base interactions energy: -536.171 where: short stacking energy: -223.987 Base-Backbone interact. energy: -0.551 local terms energy: -244.976679 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -67.454 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -735.714666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.714666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.577448 (E_RNA) where: Base-Base interactions energy: -516.298 where: short stacking energy: -219.757 Base-Backbone interact. energy: -1.055 local terms energy: -220.224328 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -695.097320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.097320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.813528 (E_RNA) where: Base-Base interactions energy: -496.701 where: short stacking energy: -212.923 Base-Backbone interact. energy: 1.010 local terms energy: -207.121967 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -64.624 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -653.114538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.114538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.562455 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -194.257 Base-Backbone interact. energy: -1.295 local terms energy: -214.710624 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -54.862 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -643.919228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.919228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.289360 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -190.863 Base-Backbone interact. energy: 1.385 local terms energy: -203.893951 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -904.266839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.266839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.215341 (E_RNA) where: Base-Base interactions energy: -631.693 where: short stacking energy: -268.802 Base-Backbone interact. energy: 0.511 local terms energy: -281.034054 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -87.877 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -870.838951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.838951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.398735 (E_RNA) where: Base-Base interactions energy: -601.985 where: short stacking energy: -256.633 Base-Backbone interact. energy: -0.276 local terms energy: -276.138085 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -81.527 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -860.962045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.962045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.496754 (E_RNA) where: Base-Base interactions energy: -595.916 where: short stacking energy: -273.815 Base-Backbone interact. energy: -0.060 local terms energy: -272.521167 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -83.403 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -858.865161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.865161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.457911 (E_RNA) where: Base-Base interactions energy: -595.773 where: short stacking energy: -257.473 Base-Backbone interact. energy: -0.025 local terms energy: -270.660129 where: bonds (distance) C4'-P energy: -58.371 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -85.026 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -838.387566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.387566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.585302 (E_RNA) where: Base-Base interactions energy: -587.084 where: short stacking energy: -253.194 Base-Backbone interact. energy: -0.498 local terms energy: -259.002951 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -78.704 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -743.221845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.221845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.589639 (E_RNA) where: Base-Base interactions energy: -516.293 where: short stacking energy: -210.632 Base-Backbone interact. energy: 0.118 local terms energy: -232.414907 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -69.022 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -737.802136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.802136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.044993 (E_RNA) where: Base-Base interactions energy: -528.537 where: short stacking energy: -221.713 Base-Backbone interact. energy: -0.265 local terms energy: -218.242620 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -668.465894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.465894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.890949 (E_RNA) where: Base-Base interactions energy: -457.384 where: short stacking energy: -194.918 Base-Backbone interact. energy: -0.207 local terms energy: -212.299865 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -57.276 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -688.461845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.461845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.542570 (E_RNA) where: Base-Base interactions energy: -460.873 where: short stacking energy: -195.983 Base-Backbone interact. energy: -0.500 local terms energy: -229.169780 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -626.708287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.708287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.883669 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -180.401 Base-Backbone interact. energy: 0.025 local terms energy: -206.073185 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -907.757866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.757866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.148257 (E_RNA) where: Base-Base interactions energy: -632.774 where: short stacking energy: -268.377 Base-Backbone interact. energy: -0.016 local terms energy: -282.357919 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -89.624 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -894.723769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.723769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.948131 (E_RNA) where: Base-Base interactions energy: -624.388 where: short stacking energy: -269.827 Base-Backbone interact. energy: -0.360 local terms energy: -279.200380 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -81.553 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -855.377437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.377437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.043872 (E_RNA) where: Base-Base interactions energy: -588.611 where: short stacking energy: -254.628 Base-Backbone interact. energy: -0.163 local terms energy: -274.270086 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -82.994 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -855.726393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.726393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.935002 (E_RNA) where: Base-Base interactions energy: -594.723 where: short stacking energy: -247.912 Base-Backbone interact. energy: -0.535 local terms energy: -267.677057 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -82.919 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -811.885281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.885281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.221787 (E_RNA) where: Base-Base interactions energy: -548.994 where: short stacking energy: -228.057 Base-Backbone interact. energy: 0.041 local terms energy: -270.269156 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -75.377 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -774.423540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.423540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.128887 (E_RNA) where: Base-Base interactions energy: -532.115 where: short stacking energy: -228.430 Base-Backbone interact. energy: -0.244 local terms energy: -250.769747 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -75.572 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -755.539932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.539932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.966419 (E_RNA) where: Base-Base interactions energy: -519.097 where: short stacking energy: -230.554 Base-Backbone interact. energy: -0.175 local terms energy: -240.694522 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -74.763 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -693.412153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.412153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.496134 (E_RNA) where: Base-Base interactions energy: -473.842 where: short stacking energy: -202.466 Base-Backbone interact. energy: -0.608 local terms energy: -221.046743 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -660.125102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.125102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.090603 (E_RNA) where: Base-Base interactions energy: -446.171 where: short stacking energy: -188.291 Base-Backbone interact. energy: 0.901 local terms energy: -216.820154 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -644.299290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.299290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.966028 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -199.435 Base-Backbone interact. energy: -0.474 local terms energy: -210.430343 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -929.553529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.553529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.274779 (E_RNA) where: Base-Base interactions energy: -653.916 where: short stacking energy: -276.570 Base-Backbone interact. energy: -0.462 local terms energy: -282.896825 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -85.946 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -862.367383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.367383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.531410 (E_RNA) where: Base-Base interactions energy: -596.631 where: short stacking energy: -256.059 Base-Backbone interact. energy: -0.747 local terms energy: -271.153469 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -78.961 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -865.284117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.284117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.106302 (E_RNA) where: Base-Base interactions energy: -597.706 where: short stacking energy: -267.753 Base-Backbone interact. energy: -0.114 local terms energy: -275.286059 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -90.864 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -839.147513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.147513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.426054 (E_RNA) where: Base-Base interactions energy: -574.876 where: short stacking energy: -245.633 Base-Backbone interact. energy: -0.348 local terms energy: -271.202387 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -77.910 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -817.165450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.165450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.550827 (E_RNA) where: Base-Base interactions energy: -561.447 where: short stacking energy: -241.310 Base-Backbone interact. energy: -0.123 local terms energy: -263.980090 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -78.028 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -773.933130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.933130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.182845 (E_RNA) where: Base-Base interactions energy: -541.756 where: short stacking energy: -214.210 Base-Backbone interact. energy: -0.528 local terms energy: -237.898389 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -67.367 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -712.409083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.409083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.796736 (E_RNA) where: Base-Base interactions energy: -481.877 where: short stacking energy: -208.712 Base-Backbone interact. energy: 2.157 local terms energy: -240.076769 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -724.328990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.328990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.751179 (E_RNA) where: Base-Base interactions energy: -505.143 where: short stacking energy: -208.641 Base-Backbone interact. energy: -0.563 local terms energy: -220.045222 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -642.376732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.376732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.869516 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -178.559 Base-Backbone interact. energy: -0.090 local terms energy: -206.608041 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -639.206679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.206679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.817169 (E_RNA) where: Base-Base interactions energy: -442.072 where: short stacking energy: -176.005 Base-Backbone interact. energy: 3.882 local terms energy: -205.627806 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -923.679048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.679048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.432508 (E_RNA) where: Base-Base interactions energy: -646.695 where: short stacking energy: -280.291 Base-Backbone interact. energy: 4.501 local terms energy: -290.238438 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -862.018985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.018985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.400232 (E_RNA) where: Base-Base interactions energy: -584.452 where: short stacking energy: -255.616 Base-Backbone interact. energy: -0.032 local terms energy: -284.916260 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -84.398 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -857.970002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.970002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.538830 (E_RNA) where: Base-Base interactions energy: -593.280 where: short stacking energy: -247.031 Base-Backbone interact. energy: -0.959 local terms energy: -271.300049 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -76.285 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -835.193615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.193615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.799653 (E_RNA) where: Base-Base interactions energy: -575.197 where: short stacking energy: -234.407 Base-Backbone interact. energy: 1.267 local terms energy: -268.869581 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -72.136 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -830.447253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.447253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.692128 (E_RNA) where: Base-Base interactions energy: -571.575 where: short stacking energy: -235.182 Base-Backbone interact. energy: -0.133 local terms energy: -265.984387 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -80.995 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -766.285922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.285922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.293629 (E_RNA) where: Base-Base interactions energy: -545.907 where: short stacking energy: -236.961 Base-Backbone interact. energy: 1.401 local terms energy: -229.787257 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -71.381 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -740.402325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.402325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.161600 (E_RNA) where: Base-Base interactions energy: -517.837 where: short stacking energy: -199.912 Base-Backbone interact. energy: -1.951 local terms energy: -228.373588 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -748.233489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.233489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.062284 (E_RNA) where: Base-Base interactions energy: -515.917 where: short stacking energy: -207.630 Base-Backbone interact. energy: -1.238 local terms energy: -233.906900 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -658.952279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.952279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.859526 (E_RNA) where: Base-Base interactions energy: -456.978 where: short stacking energy: -186.087 Base-Backbone interact. energy: -0.751 local terms energy: -203.131256 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -677.455884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.455884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.500252 (E_RNA) where: Base-Base interactions energy: -459.208 where: short stacking energy: -191.892 Base-Backbone interact. energy: 0.705 local terms energy: -224.997071 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -908.904350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.904350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.913968 (E_RNA) where: Base-Base interactions energy: -635.466 where: short stacking energy: -273.061 Base-Backbone interact. energy: -0.233 local terms energy: -280.214836 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -80.881 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -871.919533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.919533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.970095 (E_RNA) where: Base-Base interactions energy: -595.352 where: short stacking energy: -258.375 Base-Backbone interact. energy: -0.143 local terms energy: -284.474743 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -86.452 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -876.755402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.755402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.679818 (E_RNA) where: Base-Base interactions energy: -623.672 where: short stacking energy: -243.374 Base-Backbone interact. energy: -0.347 local terms energy: -259.660610 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -78.413 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -835.303611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.303611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.329667 (E_RNA) where: Base-Base interactions energy: -596.301 where: short stacking energy: -238.016 Base-Backbone interact. energy: -0.095 local terms energy: -246.933648 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -71.894 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -841.714184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.714184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.309455 (E_RNA) where: Base-Base interactions energy: -578.564 where: short stacking energy: -240.626 Base-Backbone interact. energy: -0.388 local terms energy: -270.357542 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -80.555 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -785.403268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.403268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.749800 (E_RNA) where: Base-Base interactions energy: -540.459 where: short stacking energy: -230.851 Base-Backbone interact. energy: 0.540 local terms energy: -252.830495 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -77.187 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -741.809949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.809949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.054955 (E_RNA) where: Base-Base interactions energy: -531.101 where: short stacking energy: -222.303 Base-Backbone interact. energy: 0.057 local terms energy: -218.010467 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -698.362403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.362403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.760344 (E_RNA) where: Base-Base interactions energy: -477.507 where: short stacking energy: -193.034 Base-Backbone interact. energy: 0.656 local terms energy: -222.909284 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -659.300912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.300912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.530768 (E_RNA) where: Base-Base interactions energy: -448.315 where: short stacking energy: -196.543 Base-Backbone interact. energy: -0.296 local terms energy: -212.920092 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -647.060344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.060344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.488876 (E_RNA) where: Base-Base interactions energy: -458.360 where: short stacking energy: -186.874 Base-Backbone interact. energy: -0.250 local terms energy: -194.879246 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -928.750943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.750943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.859576 (E_RNA) where: Base-Base interactions energy: -646.714 where: short stacking energy: -282.753 Base-Backbone interact. energy: -0.550 local terms energy: -288.596444 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -87.230 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -875.243622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.243622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.063786 (E_RNA) where: Base-Base interactions energy: -598.663 where: short stacking energy: -254.260 Base-Backbone interact. energy: -1.270 local terms energy: -283.130869 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -64.823 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -72.486 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -854.111280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.111280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.922214 (E_RNA) where: Base-Base interactions energy: -587.979 where: short stacking energy: -267.260 Base-Backbone interact. energy: -0.343 local terms energy: -272.599649 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -83.169 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -847.947090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.947090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.698206 (E_RNA) where: Base-Base interactions energy: -573.914 where: short stacking energy: -257.653 Base-Backbone interact. energy: -0.231 local terms energy: -279.553508 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -85.301 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -836.376456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.376456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.929718 (E_RNA) where: Base-Base interactions energy: -581.873 where: short stacking energy: -253.486 Base-Backbone interact. energy: -0.298 local terms energy: -261.758722 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -79.015 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -757.538025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.538025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.919846 (E_RNA) where: Base-Base interactions energy: -512.520 where: short stacking energy: -230.702 Base-Backbone interact. energy: -0.494 local terms energy: -251.906176 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -71.177 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -769.680796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.680796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.517645 (E_RNA) where: Base-Base interactions energy: -532.094 where: short stacking energy: -212.961 Base-Backbone interact. energy: 1.187 local terms energy: -247.610624 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -68.619 Dist. restrs. and SS energy: 8.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -729.614933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.614933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.184046 (E_RNA) where: Base-Base interactions energy: -502.601 where: short stacking energy: -214.829 Base-Backbone interact. energy: 0.751 local terms energy: -230.334349 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -67.698 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -659.974299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.974299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.449313 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -189.115 Base-Backbone interact. energy: -0.295 local terms energy: -218.459729 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -643.554754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.554754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.801457 (E_RNA) where: Base-Base interactions energy: -448.962 where: short stacking energy: -191.253 Base-Backbone interact. energy: -1.687 local terms energy: -202.153279 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -56.423 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -927.741684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.741684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.301762 (E_RNA) where: Base-Base interactions energy: -656.150 where: short stacking energy: -280.028 Base-Backbone interact. energy: 0.277 local terms energy: -279.428556 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -85.554 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -864.937588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.937588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.520941 (E_RNA) where: Base-Base interactions energy: -583.829 where: short stacking energy: -242.955 Base-Backbone interact. energy: -0.398 local terms energy: -288.294190 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -77.508 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -858.033621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.033621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.053941 (E_RNA) where: Base-Base interactions energy: -592.593 where: short stacking energy: -251.209 Base-Backbone interact. energy: -0.487 local terms energy: -271.974322 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -82.939 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -810.458800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.458800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.251263 (E_RNA) where: Base-Base interactions energy: -570.837 where: short stacking energy: -251.015 Base-Backbone interact. energy: -0.179 local terms energy: -246.234917 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -81.444 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -830.341281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.341281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.834514 (E_RNA) where: Base-Base interactions energy: -580.930 where: short stacking energy: -239.627 Base-Backbone interact. energy: -0.491 local terms energy: -255.413833 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -79.462 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -768.722915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.722915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.134762 (E_RNA) where: Base-Base interactions energy: -520.963 where: short stacking energy: -209.833 Base-Backbone interact. energy: -0.183 local terms energy: -254.988471 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -67.495 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -753.617646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.617646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.215424 (E_RNA) where: Base-Base interactions energy: -532.981 where: short stacking energy: -231.030 Base-Backbone interact. energy: 0.813 local terms energy: -228.046644 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -69.241 Dist. restrs. and SS energy: 6.598 (S_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: 248 Temperature: 1.250000 Total energy: -717.364974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.364974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.345988 (E_RNA) where: Base-Base interactions energy: -480.455 where: short stacking energy: -204.152 Base-Backbone interact. energy: -0.866 local terms energy: -239.025730 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -65.131 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -665.368280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.368280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.353503 (E_RNA) where: Base-Base interactions energy: -455.045 where: short stacking energy: -194.799 Base-Backbone interact. energy: -0.483 local terms energy: -211.825596 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -624.553249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.553249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.591349 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -181.594 Base-Backbone interact. energy: -0.101 local terms energy: -208.139911 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -922.981111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.981111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.027518 (E_RNA) where: Base-Base interactions energy: -649.274 where: short stacking energy: -269.191 Base-Backbone interact. energy: -1.186 local terms energy: -279.567310 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -85.273 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -895.366231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.366231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.121608 (E_RNA) where: Base-Base interactions energy: -613.031 where: short stacking energy: -264.783 Base-Backbone interact. energy: -1.287 local terms energy: -288.803751 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -84.071 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -858.885177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.885177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.189508 (E_RNA) where: Base-Base interactions energy: -591.589 where: short stacking energy: -258.263 Base-Backbone interact. energy: -0.230 local terms energy: -273.370633 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -83.857 Dist. restrs. and SS energy: 6.304 (S_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: 249 Temperature: 1.050000 Total energy: -816.578159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.578159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.173650 (E_RNA) where: Base-Base interactions energy: -565.632 where: short stacking energy: -240.553 Base-Backbone interact. energy: -0.471 local terms energy: -258.070505 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -73.931 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -822.334626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.334626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.497212 (E_RNA) where: Base-Base interactions energy: -570.396 where: short stacking energy: -240.249 Base-Backbone interact. energy: -0.156 local terms energy: -261.945599 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -80.076 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -768.062646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.062646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.216471 (E_RNA) where: Base-Base interactions energy: -518.900 where: short stacking energy: -226.589 Base-Backbone interact. energy: -0.389 local terms energy: -256.927507 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -72.795 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -786.733871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.733871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.606093 (E_RNA) where: Base-Base interactions energy: -554.969 where: short stacking energy: -229.237 Base-Backbone interact. energy: 0.668 local terms energy: -239.304812 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -78.486 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -694.450720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.450720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.311787 (E_RNA) where: Base-Base interactions energy: -468.512 where: short stacking energy: -187.836 Base-Backbone interact. energy: -0.867 local terms energy: -226.932557 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -679.797849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.797849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.940483 (E_RNA) where: Base-Base interactions energy: -445.952 where: short stacking energy: -197.668 Base-Backbone interact. energy: 1.969 local terms energy: -236.956745 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -62.860 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -624.288828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.288828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.105964 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -180.490 Base-Backbone interact. energy: -0.438 local terms energy: -185.926938 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -915.946994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.946994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.565745 (E_RNA) where: Base-Base interactions energy: -638.570 where: short stacking energy: -278.551 Base-Backbone interact. energy: -0.915 local terms energy: -283.080643 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -81.267 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -917.112161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.112161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.194584 (E_RNA) where: Base-Base interactions energy: -633.773 where: short stacking energy: -261.035 Base-Backbone interact. energy: -0.763 local terms energy: -289.659543 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -85.110 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -856.197285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.197285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.390100 (E_RNA) where: Base-Base interactions energy: -594.081 where: short stacking energy: -254.500 Base-Backbone interact. energy: -0.320 local terms energy: -269.989591 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -85.628 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -821.292969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.292969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.524787 (E_RNA) where: Base-Base interactions energy: -571.234 where: short stacking energy: -250.704 Base-Backbone interact. energy: 2.858 local terms energy: -261.148942 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -75.209 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -800.079106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.079106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.042385 (E_RNA) where: Base-Base interactions energy: -551.128 where: short stacking energy: -235.631 Base-Backbone interact. energy: -0.583 local terms energy: -256.331676 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -75.854 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -744.562259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.562259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.836370 (E_RNA) where: Base-Base interactions energy: -520.855 where: short stacking energy: -240.004 Base-Backbone interact. energy: -0.257 local terms energy: -229.723896 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -76.654 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -783.092444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.092444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.862070 (E_RNA) where: Base-Base interactions energy: -554.787 where: short stacking energy: -221.666 Base-Backbone interact. energy: 0.114 local terms energy: -235.189193 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -697.997517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.997517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.681697 (E_RNA) where: Base-Base interactions energy: -484.171 where: short stacking energy: -210.096 Base-Backbone interact. energy: -0.993 local terms energy: -214.517960 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -633.443073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.443073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.754699 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -178.385 Base-Backbone interact. energy: -0.473 local terms energy: -232.882904 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -61.075 Dist. restrs. and SS energy: 7.312 (S_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: -657.531937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.531937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.017039 (E_RNA) where: Base-Base interactions energy: -438.063 where: short stacking energy: -185.806 Base-Backbone interact. energy: 1.823 local terms energy: -222.777256 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -916.547160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.547160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.581661 (E_RNA) where: Base-Base interactions energy: -654.378 where: short stacking energy: -267.635 Base-Backbone interact. energy: 0.648 local terms energy: -269.850949 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -82.161 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -898.009154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.009154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.806274 (E_RNA) where: Base-Base interactions energy: -618.079 where: short stacking energy: -272.641 Base-Backbone interact. energy: -1.132 local terms energy: -286.595408 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -85.866 Dist. restrs. and SS energy: 7.797 (S_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: 251 Temperature: 1.000000 Total energy: -860.090138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.090138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.057465 (E_RNA) where: Base-Base interactions energy: -606.986 where: short stacking energy: -241.959 Base-Backbone interact. energy: -0.371 local terms energy: -258.700470 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -73.021 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -836.070337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.070337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.509254 (E_RNA) where: Base-Base interactions energy: -580.372 where: short stacking energy: -250.253 Base-Backbone interact. energy: -0.048 local terms energy: -261.088608 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -80.341 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -827.628880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.628880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.310847 (E_RNA) where: Base-Base interactions energy: -572.790 where: short stacking energy: -236.521 Base-Backbone interact. energy: 1.059 local terms energy: -263.579286 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -83.084 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -746.968135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.968135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.029025 (E_RNA) where: Base-Base interactions energy: -494.524 where: short stacking energy: -225.895 Base-Backbone interact. energy: -0.954 local terms energy: -252.551054 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -72.326 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -780.313788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.313788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.623456 (E_RNA) where: Base-Base interactions energy: -543.265 where: short stacking energy: -220.860 Base-Backbone interact. energy: -1.171 local terms energy: -245.187988 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -70.619 Dist. restrs. and SS energy: 9.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -661.485317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.485317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.252724 (E_RNA) where: Base-Base interactions energy: -446.935 where: short stacking energy: -198.968 Base-Backbone interact. energy: 0.388 local terms energy: -225.706258 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -682.533252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.533252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.611017 (E_RNA) where: Base-Base interactions energy: -470.980 where: short stacking energy: -208.430 Base-Backbone interact. energy: -2.288 local terms energy: -210.343722 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -636.946880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.946880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.432478 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -181.404 Base-Backbone interact. energy: -0.382 local terms energy: -195.737993 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -923.834831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.834831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.837800 (E_RNA) where: Base-Base interactions energy: -653.298 where: short stacking energy: -265.129 Base-Backbone interact. energy: 1.849 local terms energy: -279.389240 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -82.509 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -881.348548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.348548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.232357 (E_RNA) where: Base-Base interactions energy: -600.186 where: short stacking energy: -267.415 Base-Backbone interact. energy: -0.455 local terms energy: -288.591286 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -88.128 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. 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: -836.497264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.497264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.637593 (E_RNA) where: Base-Base interactions energy: -573.944 where: short stacking energy: -241.219 Base-Backbone interact. energy: -0.252 local terms energy: -269.440979 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -80.921 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -862.040708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.040708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.989948 (E_RNA) where: Base-Base interactions energy: -592.486 where: short stacking energy: -252.202 Base-Backbone interact. energy: -1.112 local terms energy: -277.391975 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -80.512 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -823.845570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.845570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.758554 (E_RNA) where: Base-Base interactions energy: -578.056 where: short stacking energy: -256.562 Base-Backbone interact. energy: -0.668 local terms energy: -252.034799 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -76.948 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -751.941117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.941117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.224285 (E_RNA) where: Base-Base interactions energy: -509.630 where: short stacking energy: -232.475 Base-Backbone interact. energy: -0.104 local terms energy: -244.490720 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -71.171 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -787.848011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.848011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.435569 (E_RNA) where: Base-Base interactions energy: -572.821 where: short stacking energy: -224.043 Base-Backbone interact. energy: -0.613 local terms energy: -222.001376 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -69.023 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -657.912829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.912829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.301883 (E_RNA) where: Base-Base interactions energy: -447.628 where: short stacking energy: -199.632 Base-Backbone interact. energy: -0.746 local terms energy: -216.927338 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -704.812553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.812553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.734802 (E_RNA) where: Base-Base interactions energy: -487.791 where: short stacking energy: -194.132 Base-Backbone interact. energy: 0.428 local terms energy: -219.371162 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -595.097039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.097039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.466792 (E_RNA) where: Base-Base interactions energy: -399.104 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.311 local terms energy: -198.051395 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -920.642356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.642356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.096617 (E_RNA) where: Base-Base interactions energy: -647.042 where: short stacking energy: -258.272 Base-Backbone interact. energy: -0.226 local terms energy: -282.828443 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -84.591 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -876.164162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.164162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.339204 (E_RNA) where: Base-Base interactions energy: -595.427 where: short stacking energy: -267.417 Base-Backbone interact. energy: -0.043 local terms energy: -287.868478 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -82.637 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. 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: -867.177051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.177051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.977915 (E_RNA) where: Base-Base interactions energy: -588.178 where: short stacking energy: -268.611 Base-Backbone interact. energy: -0.677 local terms energy: -283.122289 where: bonds (distance) C4'-P energy: -55.993 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -84.863 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -837.286234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.286234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.606656 (E_RNA) where: Base-Base interactions energy: -592.437 where: short stacking energy: -257.181 Base-Backbone interact. energy: -0.447 local terms energy: -251.723080 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -850.462558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.462558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.469697 (E_RNA) where: Base-Base interactions energy: -596.980 where: short stacking energy: -247.282 Base-Backbone interact. energy: -0.004 local terms energy: -258.485751 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -80.957 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -784.351207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.351207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.694780 (E_RNA) where: Base-Base interactions energy: -565.062 where: short stacking energy: -246.429 Base-Backbone interact. energy: 1.228 local terms energy: -228.860484 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -737.728710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.728710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.774575 (E_RNA) where: Base-Base interactions energy: -498.994 where: short stacking energy: -228.284 Base-Backbone interact. energy: -1.710 local terms energy: -239.071226 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -72.529 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -709.646578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.646578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.294938 (E_RNA) where: Base-Base interactions energy: -490.967 where: short stacking energy: -208.715 Base-Backbone interact. energy: -0.143 local terms energy: -223.184868 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -65.308 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -686.722391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.722391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.058411 (E_RNA) where: Base-Base interactions energy: -485.507 where: short stacking energy: -199.361 Base-Backbone interact. energy: -0.652 local terms energy: -207.899059 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -641.953799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.953799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.556226 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -194.871 Base-Backbone interact. energy: -0.560 local terms energy: -209.663438 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -901.530971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.530971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.712709 (E_RNA) where: Base-Base interactions energy: -628.546 where: short stacking energy: -272.670 Base-Backbone interact. energy: -1.550 local terms energy: -279.616947 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -81.192 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -897.683255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.683255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.791954 (E_RNA) where: Base-Base interactions energy: -627.889 where: short stacking energy: -252.010 Base-Backbone interact. energy: -0.074 local terms energy: -275.828785 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -80.587 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -860.399747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.399747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.663882 (E_RNA) where: Base-Base interactions energy: -603.479 where: short stacking energy: -262.265 Base-Backbone interact. energy: 0.982 local terms energy: -263.167041 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -82.926 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -846.474200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.474200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.839791 (E_RNA) where: Base-Base interactions energy: -601.207 where: short stacking energy: -254.033 Base-Backbone interact. energy: -0.382 local terms energy: -252.251070 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -73.301 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -832.534204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.534204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.983261 (E_RNA) where: Base-Base interactions energy: -588.512 where: short stacking energy: -245.358 Base-Backbone interact. energy: -0.306 local terms energy: -250.165984 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -80.965 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -783.601009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.601009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.457321 (E_RNA) where: Base-Base interactions energy: -540.850 where: short stacking energy: -227.476 Base-Backbone interact. energy: -0.238 local terms energy: -251.369163 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -79.307 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -675.511661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.511661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.524244 (E_RNA) where: Base-Base interactions energy: -456.727 where: short stacking energy: -184.130 Base-Backbone interact. energy: -0.316 local terms energy: -226.481778 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -59.546 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -729.576495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.576495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.255182 (E_RNA) where: Base-Base interactions energy: -506.440 where: short stacking energy: -225.550 Base-Backbone interact. energy: 0.181 local terms energy: -224.996272 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -676.638466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.638466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.089935 (E_RNA) where: Base-Base interactions energy: -467.881 where: short stacking energy: -200.495 Base-Backbone interact. energy: -0.234 local terms energy: -214.974978 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -650.419549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.419549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.797472 (E_RNA) where: Base-Base interactions energy: -442.840 where: short stacking energy: -200.588 Base-Backbone interact. energy: 0.234 local terms energy: -209.191890 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -55.456 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -893.611638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.611638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.796995 (E_RNA) where: Base-Base interactions energy: -619.641 where: short stacking energy: -275.352 Base-Backbone interact. energy: -0.405 local terms energy: -281.750392 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -80.548 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -900.988968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.988968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.797746 (E_RNA) where: Base-Base interactions energy: -633.929 where: short stacking energy: -250.566 Base-Backbone interact. energy: -0.277 local terms energy: -273.591421 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -79.522 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -852.090724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.090724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.181667 (E_RNA) where: Base-Base interactions energy: -581.318 where: short stacking energy: -249.190 Base-Backbone interact. energy: -0.747 local terms energy: -274.117110 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -82.681 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -818.529647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.529647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.104612 (E_RNA) where: Base-Base interactions energy: -578.237 where: short stacking energy: -233.406 Base-Backbone interact. energy: -0.291 local terms energy: -247.576314 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -75.810 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -822.948590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.948590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.569265 (E_RNA) where: Base-Base interactions energy: -571.507 where: short stacking energy: -246.502 Base-Backbone interact. energy: -0.483 local terms energy: -257.579594 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -74.208 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -777.524326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.524326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.413363 (E_RNA) where: Base-Base interactions energy: -538.777 where: short stacking energy: -225.610 Base-Backbone interact. energy: -0.418 local terms energy: -246.217787 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -58.771 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -76.325 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -708.418847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.418847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.469022 (E_RNA) where: Base-Base interactions energy: -489.044 where: short stacking energy: -204.818 Base-Backbone interact. energy: -1.044 local terms energy: -226.381008 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -61.388 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -686.317704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.317704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.004926 (E_RNA) where: Base-Base interactions energy: -485.284 where: short stacking energy: -213.619 Base-Backbone interact. energy: -0.934 local terms energy: -204.786982 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -661.869285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.869285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.264503 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -198.075 Base-Backbone interact. energy: -0.410 local terms energy: -230.634936 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -62.840 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -642.590978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.590978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.629605 (E_RNA) where: Base-Base interactions energy: -462.566 where: short stacking energy: -181.940 Base-Backbone interact. energy: -0.604 local terms energy: -186.460399 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -897.010513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.010513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.575823 (E_RNA) where: Base-Base interactions energy: -623.688 where: short stacking energy: -261.847 Base-Backbone interact. energy: -0.140 local terms energy: -280.747487 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -84.347 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -884.511738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.511738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.849689 (E_RNA) where: Base-Base interactions energy: -620.908 where: short stacking energy: -266.182 Base-Backbone interact. energy: -1.001 local terms energy: -269.941303 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -81.878 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -846.945880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.945880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.672258 (E_RNA) where: Base-Base interactions energy: -578.689 where: short stacking energy: -245.206 Base-Backbone interact. energy: -0.108 local terms energy: -276.875272 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -81.204 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -851.725595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.725595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.701997 (E_RNA) where: Base-Base interactions energy: -591.811 where: short stacking energy: -251.621 Base-Backbone interact. energy: -0.593 local terms energy: -266.297455 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -76.627 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -835.374532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.374532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.312282 (E_RNA) where: Base-Base interactions energy: -561.567 where: short stacking energy: -238.168 Base-Backbone interact. energy: -0.016 local terms energy: -280.728966 where: bonds (distance) C4'-P energy: -55.198 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -79.634 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -764.886429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.886429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.815099 (E_RNA) where: Base-Base interactions energy: -536.496 where: short stacking energy: -233.530 Base-Backbone interact. energy: -0.231 local terms energy: -235.088494 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -764.157738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.157738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.260356 (E_RNA) where: Base-Base interactions energy: -516.688 where: short stacking energy: -238.996 Base-Backbone interact. energy: -0.080 local terms energy: -253.491724 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -72.913 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -675.607302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.607302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.230773 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -200.197 Base-Backbone interact. energy: -0.542 local terms energy: -231.271999 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -661.989027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.989027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.659066 (E_RNA) where: Base-Base interactions energy: -468.196 where: short stacking energy: -196.168 Base-Backbone interact. energy: -0.161 local terms energy: -200.301661 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -635.267617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.267617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.376790 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.464 local terms energy: -228.516138 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -906.014046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.014046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.117878 (E_RNA) where: Base-Base interactions energy: -638.891 where: short stacking energy: -266.516 Base-Backbone interact. energy: -0.662 local terms energy: -273.564556 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -79.828 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -892.796121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.796121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.311200 (E_RNA) where: Base-Base interactions energy: -610.000 where: short stacking energy: -263.888 Base-Backbone interact. energy: -0.833 local terms energy: -288.478235 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -65.145 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -82.092 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -858.260827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.260827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.379812 (E_RNA) where: Base-Base interactions energy: -598.608 where: short stacking energy: -252.095 Base-Backbone interact. energy: -0.093 local terms energy: -264.679711 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -77.914 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -840.256722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.256722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.724763 (E_RNA) where: Base-Base interactions energy: -566.497 where: short stacking energy: -255.560 Base-Backbone interact. energy: -0.116 local terms energy: -279.111347 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -85.295 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -826.369401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.369401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.938501 (E_RNA) where: Base-Base interactions energy: -576.259 where: short stacking energy: -254.694 Base-Backbone interact. energy: -0.780 local terms energy: -255.899614 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -74.434 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -749.913200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.913200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.725317 (E_RNA) where: Base-Base interactions energy: -508.503 where: short stacking energy: -224.818 Base-Backbone interact. energy: -0.755 local terms energy: -247.466954 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -743.992084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.992084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.882820 (E_RNA) where: Base-Base interactions energy: -526.772 where: short stacking energy: -223.289 Base-Backbone interact. energy: 2.070 local terms energy: -224.180804 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -697.412137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.412137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.301327 (E_RNA) where: Base-Base interactions energy: -471.287 where: short stacking energy: -203.467 Base-Backbone interact. energy: -0.178 local terms energy: -227.836878 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -63.713 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -669.724151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.724151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.618058 (E_RNA) where: Base-Base interactions energy: -464.813 where: short stacking energy: -202.443 Base-Backbone interact. energy: -0.051 local terms energy: -211.753936 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -65.362 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -624.636356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.636356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.156382 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -177.263 Base-Backbone interact. energy: 2.507 local terms energy: -197.899557 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -911.976934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.976934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.484401 (E_RNA) where: Base-Base interactions energy: -628.636 where: short stacking energy: -267.037 Base-Backbone interact. energy: -0.054 local terms energy: -290.793570 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -81.846 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -896.281863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.281863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.291191 (E_RNA) where: Base-Base interactions energy: -623.308 where: short stacking energy: -263.527 Base-Backbone interact. energy: -0.167 local terms energy: -279.816779 where: bonds (distance) C4'-P energy: -56.699 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -82.605 Dist. restrs. and SS energy: 7.009 (S_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: 258 Temperature: 1.000000 Total energy: -867.096572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.096572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.544659 (E_RNA) where: Base-Base interactions energy: -598.694 where: short stacking energy: -262.640 Base-Backbone interact. energy: -1.447 local terms energy: -273.404423 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -84.834 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -826.642982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.642982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.939093 (E_RNA) where: Base-Base interactions energy: -567.326 where: short stacking energy: -246.925 Base-Backbone interact. energy: -0.112 local terms energy: -264.501695 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -81.090 Dist. restrs. and SS energy: 5.296 (S_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: 258 Temperature: 1.100000 Total energy: -819.612409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.612409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.101880 (E_RNA) where: Base-Base interactions energy: -570.912 where: short stacking energy: -244.390 Base-Backbone interact. energy: -1.403 local terms energy: -254.786614 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -79.475 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -743.743345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.743345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.452377 (E_RNA) where: Base-Base interactions energy: -513.000 where: short stacking energy: -229.542 Base-Backbone interact. energy: -0.669 local terms energy: -236.783628 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -71.307 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -712.374470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.374470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.008791 (E_RNA) where: Base-Base interactions energy: -483.341 where: short stacking energy: -216.023 Base-Backbone interact. energy: -1.296 local terms energy: -234.372092 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -68.873 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -694.793103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.793103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.406621 (E_RNA) where: Base-Base interactions energy: -477.566 where: short stacking energy: -212.029 Base-Backbone interact. energy: 0.149 local terms energy: -218.989695 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -67.983 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -691.819761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.819761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.832694 (E_RNA) where: Base-Base interactions energy: -466.239 where: short stacking energy: -198.803 Base-Backbone interact. energy: 0.005 local terms energy: -234.598812 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -57.998 Dist. restrs. and SS energy: 9.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -651.468777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.468777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.994922 (E_RNA) where: Base-Base interactions energy: -450.595 where: short stacking energy: -191.328 Base-Backbone interact. energy: 1.697 local terms energy: -211.096454 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -905.433217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.433217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.171494 (E_RNA) where: Base-Base interactions energy: -624.724 where: short stacking energy: -268.427 Base-Backbone interact. energy: -0.894 local terms energy: -287.553414 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -80.958 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -890.651204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.651204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.938762 (E_RNA) where: Base-Base interactions energy: -620.849 where: short stacking energy: -259.504 Base-Backbone interact. energy: -1.941 local terms energy: -275.149378 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -80.684 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -870.682795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.682795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.044996 (E_RNA) where: Base-Base interactions energy: -598.254 where: short stacking energy: -245.888 Base-Backbone interact. energy: -0.643 local terms energy: -278.147962 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -82.948 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -866.796083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.796083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.847342 (E_RNA) where: Base-Base interactions energy: -620.813 where: short stacking energy: -257.274 Base-Backbone interact. energy: -0.131 local terms energy: -252.903362 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -84.045 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -811.179535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.179535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.482403 (E_RNA) where: Base-Base interactions energy: -565.964 where: short stacking energy: -231.878 Base-Backbone interact. energy: -0.344 local terms energy: -253.175126 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -73.307 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -759.376695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.376695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.245400 (E_RNA) where: Base-Base interactions energy: -528.434 where: short stacking energy: -226.981 Base-Backbone interact. energy: -0.423 local terms energy: -237.388626 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -70.362 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -736.379014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.379014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.444425 (E_RNA) where: Base-Base interactions energy: -503.254 where: short stacking energy: -224.659 Base-Backbone interact. energy: 0.437 local terms energy: -241.627177 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -69.187 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -702.429523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.429523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.932445 (E_RNA) where: Base-Base interactions energy: -502.187 where: short stacking energy: -201.972 Base-Backbone interact. energy: -1.021 local terms energy: -209.724342 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: 10.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -665.898239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.898239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.522875 (E_RNA) where: Base-Base interactions energy: -454.285 where: short stacking energy: -198.805 Base-Backbone interact. energy: 2.696 local terms energy: -216.933447 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -57.343 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -650.177489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.177489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.244237 (E_RNA) where: Base-Base interactions energy: -443.739 where: short stacking energy: -200.360 Base-Backbone interact. energy: 0.471 local terms energy: -210.976361 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -902.507457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.507457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.985457 (E_RNA) where: Base-Base interactions energy: -633.012 where: short stacking energy: -258.897 Base-Backbone interact. energy: -0.938 local terms energy: -275.035116 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -80.649 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -893.930041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.930041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.682078 (E_RNA) where: Base-Base interactions energy: -608.232 where: short stacking energy: -272.794 Base-Backbone interact. energy: -0.389 local terms energy: -293.060826 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -88.135 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -866.780569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.780569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.138211 (E_RNA) where: Base-Base interactions energy: -614.045 where: short stacking energy: -259.724 Base-Backbone interact. energy: -0.722 local terms energy: -260.371572 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -85.118 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -846.994860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.994860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.888526 (E_RNA) where: Base-Base interactions energy: -598.640 where: short stacking energy: -257.367 Base-Backbone interact. energy: -0.366 local terms energy: -255.882474 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -81.748 Dist. restrs. and SS energy: 7.894 (S_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: 260 Temperature: 1.100000 Total energy: -807.419390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.419390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.307065 (E_RNA) where: Base-Base interactions energy: -560.820 where: short stacking energy: -247.144 Base-Backbone interact. energy: -0.185 local terms energy: -254.302132 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -73.298 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -751.026556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.026556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.735831 (E_RNA) where: Base-Base interactions energy: -508.326 where: short stacking energy: -214.698 Base-Backbone interact. energy: -0.845 local terms energy: -250.564729 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -71.522 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -721.643493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.643493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.316665 (E_RNA) where: Base-Base interactions energy: -471.801 where: short stacking energy: -207.249 Base-Backbone interact. energy: -0.072 local terms energy: -258.443878 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -721.802590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.802590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.737329 (E_RNA) where: Base-Base interactions energy: -510.178 where: short stacking energy: -221.246 Base-Backbone interact. energy: 1.512 local terms energy: -223.071041 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -662.669466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.669466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.899531 (E_RNA) where: Base-Base interactions energy: -465.114 where: short stacking energy: -203.785 Base-Backbone interact. energy: -1.148 local terms energy: -198.637141 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -62.443 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -661.130399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.130399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.843914 (E_RNA) where: Base-Base interactions energy: -448.276 where: short stacking energy: -179.188 Base-Backbone interact. energy: 0.265 local terms energy: -213.832521 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -921.758831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.758831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.258595 (E_RNA) where: Base-Base interactions energy: -642.118 where: short stacking energy: -273.944 Base-Backbone interact. energy: -0.746 local terms energy: -285.394501 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -80.732 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -895.318416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.318416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.304895 (E_RNA) where: Base-Base interactions energy: -619.943 where: short stacking energy: -273.904 Base-Backbone interact. energy: 2.676 local terms energy: -285.037838 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -62.764 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -87.640 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. 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: -869.574517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.574517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.685420 (E_RNA) where: Base-Base interactions energy: -619.229 where: short stacking energy: -280.097 Base-Backbone interact. energy: -0.107 local terms energy: -257.349236 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -85.228 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -835.881524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.881524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.834401 (E_RNA) where: Base-Base interactions energy: -584.471 where: short stacking energy: -246.858 Base-Backbone interact. energy: -1.089 local terms energy: -258.274433 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -78.598 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -798.862648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.862648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.827434 (E_RNA) where: Base-Base interactions energy: -549.101 where: short stacking energy: -249.671 Base-Backbone interact. energy: -0.792 local terms energy: -255.934701 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -733.028629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.028629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.029509 (E_RNA) where: Base-Base interactions energy: -510.569 where: short stacking energy: -224.921 Base-Backbone interact. energy: -0.290 local terms energy: -232.170309 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -70.202 Dist. restrs. and SS energy: 10.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -715.021022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.021022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.604737 (E_RNA) where: Base-Base interactions energy: -492.346 where: short stacking energy: -196.405 Base-Backbone interact. energy: 0.861 local terms energy: -230.119788 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -681.748793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.748793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.574956 (E_RNA) where: Base-Base interactions energy: -474.852 where: short stacking energy: -205.006 Base-Backbone interact. energy: -0.784 local terms energy: -206.939561 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -58.066 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -703.792146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.792146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.413963 (E_RNA) where: Base-Base interactions energy: -489.034 where: short stacking energy: -212.018 Base-Backbone interact. energy: -0.219 local terms energy: -220.160842 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: 5.622 (S_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: 261 Temperature: 1.350000 Total energy: -620.589775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.589775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.316218 (E_RNA) where: Base-Base interactions energy: -417.481 where: short stacking energy: -177.155 Base-Backbone interact. energy: -0.500 local terms energy: -204.335068 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -912.798680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.798680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.008698 (E_RNA) where: Base-Base interactions energy: -634.748 where: short stacking energy: -265.444 Base-Backbone interact. energy: -0.184 local terms energy: -285.076940 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -61.294 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -86.055 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -861.418851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.418851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.957885 (E_RNA) where: Base-Base interactions energy: -581.139 where: short stacking energy: -256.297 Base-Backbone interact. energy: -0.772 local terms energy: -285.046895 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -83.667 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -870.425728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.425728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.594988 (E_RNA) where: Base-Base interactions energy: -619.323 where: short stacking energy: -268.026 Base-Backbone interact. energy: 0.720 local terms energy: -257.992519 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -83.674 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -844.657011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.657011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.399049 (E_RNA) where: Base-Base interactions energy: -583.569 where: short stacking energy: -245.995 Base-Backbone interact. energy: -0.096 local terms energy: -266.734222 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -77.972 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -780.697146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.697146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.538666 (E_RNA) where: Base-Base interactions energy: -540.911 where: short stacking energy: -237.457 Base-Backbone interact. energy: -0.231 local terms energy: -248.396913 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -79.083 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -739.364985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.364985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.761263 (E_RNA) where: Base-Base interactions energy: -507.590 where: short stacking energy: -211.938 Base-Backbone interact. energy: 2.013 local terms energy: -242.184484 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -71.659 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -728.178535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.178535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.429800 (E_RNA) where: Base-Base interactions energy: -508.176 where: short stacking energy: -219.116 Base-Backbone interact. energy: -0.571 local terms energy: -227.682438 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -688.541028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.541028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.127932 (E_RNA) where: Base-Base interactions energy: -453.352 where: short stacking energy: -203.623 Base-Backbone interact. energy: -1.726 local terms energy: -241.049123 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -64.641 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -663.825548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.825548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.231333 (E_RNA) where: Base-Base interactions energy: -467.233 where: short stacking energy: -192.941 Base-Backbone interact. energy: -0.709 local terms energy: -202.290157 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 6.406 (S_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: -615.359827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.359827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.041869 (E_RNA) where: Base-Base interactions energy: -428.828 where: short stacking energy: -173.395 Base-Backbone interact. energy: 1.076 local terms energy: -193.290074 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -917.862780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.862780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.007156 (E_RNA) where: Base-Base interactions energy: -639.174 where: short stacking energy: -268.156 Base-Backbone interact. energy: -0.283 local terms energy: -284.550071 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -873.349187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.349187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.832304 (E_RNA) where: Base-Base interactions energy: -594.406 where: short stacking energy: -258.333 Base-Backbone interact. energy: -1.421 local terms energy: -284.005370 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -46.641 tors. eta vs tors. theta energy: -84.220 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -873.815847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.815847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.037444 (E_RNA) where: Base-Base interactions energy: -613.463 where: short stacking energy: -259.451 Base-Backbone interact. energy: 0.496 local terms energy: -268.070410 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -85.100 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -867.498114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.498114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.171958 (E_RNA) where: Base-Base interactions energy: -614.016 where: short stacking energy: -254.425 Base-Backbone interact. energy: -0.377 local terms energy: -260.779190 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -83.318 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -798.500474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.500474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.982496 (E_RNA) where: Base-Base interactions energy: -538.484 where: short stacking energy: -254.575 Base-Backbone interact. energy: -0.575 local terms energy: -265.923573 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -739.846781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.846781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.814185 (E_RNA) where: Base-Base interactions energy: -510.162 where: short stacking energy: -208.725 Base-Backbone interact. energy: -0.265 local terms energy: -237.387460 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -63.943 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -733.397081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.397081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.993668 (E_RNA) where: Base-Base interactions energy: -505.480 where: short stacking energy: -224.233 Base-Backbone interact. energy: -1.080 local terms energy: -233.433880 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -677.603470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.603470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.486457 (E_RNA) where: Base-Base interactions energy: -470.127 where: short stacking energy: -207.006 Base-Backbone interact. energy: -0.705 local terms energy: -208.655372 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -55.886 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -689.470697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.470697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.914542 (E_RNA) where: Base-Base interactions energy: -483.393 where: short stacking energy: -199.625 Base-Backbone interact. energy: 2.296 local terms energy: -214.817843 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -61.529 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -601.453450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.453450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.741730 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -175.422 Base-Backbone interact. energy: 0.659 local terms energy: -209.897303 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -914.765402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.765402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.260345 (E_RNA) where: Base-Base interactions energy: -635.014 where: short stacking energy: -275.184 Base-Backbone interact. energy: -0.509 local terms energy: -286.737084 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -82.911 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -878.703408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.703408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.678097 (E_RNA) where: Base-Base interactions energy: -605.817 where: short stacking energy: -259.997 Base-Backbone interact. energy: -0.088 local terms energy: -280.772474 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -84.153 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -874.442877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.442877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.627208 (E_RNA) where: Base-Base interactions energy: -611.343 where: short stacking energy: -269.605 Base-Backbone interact. energy: -0.057 local terms energy: -271.227858 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -81.443 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -854.084062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.084062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.470778 (E_RNA) where: Base-Base interactions energy: -603.338 where: short stacking energy: -255.048 Base-Backbone interact. energy: -0.442 local terms energy: -257.690981 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -76.762 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -797.441317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.441317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.907576 (E_RNA) where: Base-Base interactions energy: -549.847 where: short stacking energy: -234.543 Base-Backbone interact. energy: -0.197 local terms energy: -254.863558 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -67.820 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -726.060662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.060662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.956895 (E_RNA) where: Base-Base interactions energy: -511.164 where: short stacking energy: -221.199 Base-Backbone interact. energy: -0.521 local terms energy: -222.272192 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -698.385882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.385882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.554691 (E_RNA) where: Base-Base interactions energy: -471.611 where: short stacking energy: -199.448 Base-Backbone interact. energy: -2.223 local terms energy: -226.721061 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -60.008 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -706.578821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.578821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.689323 (E_RNA) where: Base-Base interactions energy: -478.098 where: short stacking energy: -203.761 Base-Backbone interact. energy: -0.545 local terms energy: -236.046318 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -74.783 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -660.733413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.733413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.153374 (E_RNA) where: Base-Base interactions energy: -453.866 where: short stacking energy: -197.949 Base-Backbone interact. energy: -0.543 local terms energy: -214.745282 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -651.515159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.515159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.242116 (E_RNA) where: Base-Base interactions energy: -450.364 where: short stacking energy: -184.132 Base-Backbone interact. energy: -0.444 local terms energy: -210.434131 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -905.971103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.971103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.457683 (E_RNA) where: Base-Base interactions energy: -633.320 where: short stacking energy: -254.498 Base-Backbone interact. energy: -0.238 local terms energy: -279.899366 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -78.516 Dist. restrs. and SS energy: 7.487 (S_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: 265 Temperature: 0.950000 Total energy: -886.550186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.550186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.046079 (E_RNA) where: Base-Base interactions energy: -614.881 where: short stacking energy: -261.173 Base-Backbone interact. energy: -0.226 local terms energy: -277.939155 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -59.219 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -85.268 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -857.287640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.287640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.869039 (E_RNA) where: Base-Base interactions energy: -593.011 where: short stacking energy: -246.736 Base-Backbone interact. energy: -0.093 local terms energy: -270.765793 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -75.645 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -833.234732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.234732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.261215 (E_RNA) where: Base-Base interactions energy: -590.103 where: short stacking energy: -253.618 Base-Backbone interact. energy: -0.770 local terms energy: -249.388290 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -80.238 Dist. restrs. and SS energy: 7.026 (S_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: 265 Temperature: 1.100000 Total energy: -791.992072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.992072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.447252 (E_RNA) where: Base-Base interactions energy: -537.521 where: short stacking energy: -246.084 Base-Backbone interact. energy: -1.012 local terms energy: -260.914239 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -79.165 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -730.801944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.801944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.681371 (E_RNA) where: Base-Base interactions energy: -496.312 where: short stacking energy: -211.324 Base-Backbone interact. energy: -1.081 local terms energy: -236.288299 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -58.938 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -735.625788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.625788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.721403 (E_RNA) where: Base-Base interactions energy: -509.830 where: short stacking energy: -215.769 Base-Backbone interact. energy: -0.489 local terms energy: -234.401950 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -679.266242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.266242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.505488 (E_RNA) where: Base-Base interactions energy: -460.882 where: short stacking energy: -176.696 Base-Backbone interact. energy: -1.388 local terms energy: -219.234979 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -671.873780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.873780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.650405 (E_RNA) where: Base-Base interactions energy: -466.910 where: short stacking energy: -208.369 Base-Backbone interact. energy: -0.431 local terms energy: -210.308967 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -689.746318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.746318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.389632 (E_RNA) where: Base-Base interactions energy: -464.958 where: short stacking energy: -197.624 Base-Backbone interact. energy: -0.635 local terms energy: -231.796999 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -899.325244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.325244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.051305 (E_RNA) where: Base-Base interactions energy: -617.976 where: short stacking energy: -274.313 Base-Backbone interact. energy: -0.145 local terms energy: -288.930130 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -86.100 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -882.773157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.773157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.540742 (E_RNA) where: Base-Base interactions energy: -610.411 where: short stacking energy: -251.177 Base-Backbone interact. energy: 0.031 local terms energy: -280.160760 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -80.108 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -851.021721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.021721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.988913 (E_RNA) where: Base-Base interactions energy: -585.831 where: short stacking energy: -249.958 Base-Backbone interact. energy: 1.539 local terms energy: -273.696562 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -83.372 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -832.249149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.249149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.230622 (E_RNA) where: Base-Base interactions energy: -586.067 where: short stacking energy: -253.031 Base-Backbone interact. energy: -0.624 local terms energy: -253.540040 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -72.099 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -764.731148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.731148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.202524 (E_RNA) where: Base-Base interactions energy: -505.336 where: short stacking energy: -229.287 Base-Backbone interact. energy: 0.037 local terms energy: -260.903749 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -76.455 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -748.914080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.914080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.674144 (E_RNA) where: Base-Base interactions energy: -508.618 where: short stacking energy: -214.106 Base-Backbone interact. energy: -0.864 local terms energy: -247.191764 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -69.902 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -714.083989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.083989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.814150 (E_RNA) where: Base-Base interactions energy: -482.528 where: short stacking energy: -209.847 Base-Backbone interact. energy: -1.028 local terms energy: -238.258915 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -63.330 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -699.179643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.179643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.099505 (E_RNA) where: Base-Base interactions energy: -497.872 where: short stacking energy: -207.201 Base-Backbone interact. energy: -1.777 local terms energy: -200.450080 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -703.941492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.941492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.267302 (E_RNA) where: Base-Base interactions energy: -479.459 where: short stacking energy: -204.302 Base-Backbone interact. energy: -0.828 local terms energy: -232.980313 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -651.501513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.501513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.743508 (E_RNA) where: Base-Base interactions energy: -455.152 where: short stacking energy: -200.620 Base-Backbone interact. energy: -0.142 local terms energy: -204.449559 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -907.348242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.348242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.050191 (E_RNA) where: Base-Base interactions energy: -635.939 where: short stacking energy: -272.030 Base-Backbone interact. energy: -0.507 local terms energy: -278.604357 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -85.865 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -894.563999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.563999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.607905 (E_RNA) where: Base-Base interactions energy: -615.031 where: short stacking energy: -259.248 Base-Backbone interact. energy: -1.868 local terms energy: -284.709094 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -81.669 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -859.322817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.322817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.070961 (E_RNA) where: Base-Base interactions energy: -601.410 where: short stacking energy: -268.347 Base-Backbone interact. energy: 0.314 local terms energy: -264.975446 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -87.217 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -824.512145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.512145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.868684 (E_RNA) where: Base-Base interactions energy: -574.462 where: short stacking energy: -239.435 Base-Backbone interact. energy: -0.170 local terms energy: -257.236585 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -73.102 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -783.555727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.555727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.125154 (E_RNA) where: Base-Base interactions energy: -531.084 where: short stacking energy: -245.429 Base-Backbone interact. energy: -0.014 local terms energy: -254.027033 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -70.058 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -747.038569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.038569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.673540 (E_RNA) where: Base-Base interactions energy: -511.819 where: short stacking energy: -224.532 Base-Backbone interact. energy: -0.784 local terms energy: -242.070175 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -716.676918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.676918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.571248 (E_RNA) where: Base-Base interactions energy: -506.284 where: short stacking energy: -211.889 Base-Backbone interact. energy: 0.602 local terms energy: -219.888572 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -59.444 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -724.696194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.696194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.559343 (E_RNA) where: Base-Base interactions energy: -505.505 where: short stacking energy: -225.191 Base-Backbone interact. energy: -2.283 local terms energy: -222.771504 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -68.605 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -657.921013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.921013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.022644 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -188.065 Base-Backbone interact. energy: -0.991 local terms energy: -222.821994 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -625.460075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.460075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.354933 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -185.603 Base-Backbone interact. energy: -0.031 local terms energy: -203.455815 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -63.889 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -924.038872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.038872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.107750 (E_RNA) where: Base-Base interactions energy: -656.981 where: short stacking energy: -268.701 Base-Backbone interact. energy: -0.645 local terms energy: -274.480959 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -84.138 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -889.071418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.071418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.059124 (E_RNA) where: Base-Base interactions energy: -607.584 where: short stacking energy: -279.956 Base-Backbone interact. energy: -0.305 local terms energy: -287.170267 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -88.519 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -850.646969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.646969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.346846 (E_RNA) where: Base-Base interactions energy: -607.720 where: short stacking energy: -252.682 Base-Backbone interact. energy: -0.345 local terms energy: -251.281886 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -76.905 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -834.814326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.814326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.544743 (E_RNA) where: Base-Base interactions energy: -583.624 where: short stacking energy: -247.248 Base-Backbone interact. energy: -0.091 local terms energy: -259.829947 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -76.106 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -760.887417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.887417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.215329 (E_RNA) where: Base-Base interactions energy: -519.650 where: short stacking energy: -224.587 Base-Backbone interact. energy: -0.429 local terms energy: -249.136199 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -747.573068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.573068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.698349 (E_RNA) where: Base-Base interactions energy: -505.053 where: short stacking energy: -221.666 Base-Backbone interact. energy: -1.599 local terms energy: -242.046619 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -723.307980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.307980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.069589 (E_RNA) where: Base-Base interactions energy: -493.349 where: short stacking energy: -214.569 Base-Backbone interact. energy: -0.225 local terms energy: -235.494811 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -722.244708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.244708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.046981 (E_RNA) where: Base-Base interactions energy: -502.576 where: short stacking energy: -213.606 Base-Backbone interact. energy: 0.479 local terms energy: -226.950179 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: 6.802 (S_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: 268 Temperature: 1.300000 Total energy: -662.079778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.079778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.734641 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -191.067 Base-Backbone interact. energy: -1.744 local terms energy: -222.940997 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -54.948 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -633.548124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.548124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.697287 (E_RNA) where: Base-Base interactions energy: -437.771 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.218 local terms energy: -196.707533 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -915.835414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.835414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.465047 (E_RNA) where: Base-Base interactions energy: -639.056 where: short stacking energy: -254.880 Base-Backbone interact. energy: -0.583 local terms energy: -282.825998 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -46.003 tors. eta vs tors. theta energy: -83.890 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -890.486054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.486054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.667690 (E_RNA) where: Base-Base interactions energy: -633.542 where: short stacking energy: -249.997 Base-Backbone interact. energy: -2.215 local terms energy: -262.910782 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -74.476 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -862.949898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.949898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.560525 (E_RNA) where: Base-Base interactions energy: -589.875 where: short stacking energy: -252.900 Base-Backbone interact. energy: -0.838 local terms energy: -278.847216 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -81.044 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -826.981733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.981733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.691512 (E_RNA) where: Base-Base interactions energy: -569.532 where: short stacking energy: -258.809 Base-Backbone interact. energy: -0.525 local terms energy: -264.634607 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -81.917 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -774.817220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.817220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.626522 (E_RNA) where: Base-Base interactions energy: -526.877 where: short stacking energy: -230.510 Base-Backbone interact. energy: 0.854 local terms energy: -254.602713 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -76.361 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -741.783820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.783820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.194983 (E_RNA) where: Base-Base interactions energy: -516.942 where: short stacking energy: -213.374 Base-Backbone interact. energy: -0.552 local terms energy: -232.700934 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 8.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -710.224113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.224113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.537307 (E_RNA) where: Base-Base interactions energy: -479.288 where: short stacking energy: -213.576 Base-Backbone interact. energy: 0.022 local terms energy: -232.270566 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -669.647374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.647374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.383059 (E_RNA) where: Base-Base interactions energy: -449.891 where: short stacking energy: -194.713 Base-Backbone interact. energy: -0.013 local terms energy: -224.478831 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -58.021 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -667.602778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.602778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.412470 (E_RNA) where: Base-Base interactions energy: -450.365 where: short stacking energy: -213.353 Base-Backbone interact. energy: -0.001 local terms energy: -223.047222 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -596.422495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.422495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.086809 (E_RNA) where: Base-Base interactions energy: -391.951 where: short stacking energy: -177.720 Base-Backbone interact. energy: 1.558 local terms energy: -210.694081 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -917.712121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.712121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.059246 (E_RNA) where: Base-Base interactions energy: -636.205 where: short stacking energy: -264.409 Base-Backbone interact. energy: -0.250 local terms energy: -287.603830 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -85.818 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -883.337139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.337139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.507316 (E_RNA) where: Base-Base interactions energy: -620.972 where: short stacking energy: -250.026 Base-Backbone interact. energy: -0.684 local terms energy: -270.851175 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -73.034 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -866.666162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.666162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.437373 (E_RNA) where: Base-Base interactions energy: -613.791 where: short stacking energy: -265.501 Base-Backbone interact. energy: -0.274 local terms energy: -259.372103 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -76.198 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -845.612704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.612704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.795077 (E_RNA) where: Base-Base interactions energy: -581.521 where: short stacking energy: -236.938 Base-Backbone interact. energy: -0.706 local terms energy: -270.568219 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -77.867 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -760.043815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.043815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.433248 (E_RNA) where: Base-Base interactions energy: -532.373 where: short stacking energy: -213.096 Base-Backbone interact. energy: -0.595 local terms energy: -235.465630 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -754.884159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.884159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.450668 (E_RNA) where: Base-Base interactions energy: -511.243 where: short stacking energy: -226.872 Base-Backbone interact. energy: -0.846 local terms energy: -250.361738 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -73.630 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -735.750497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.750497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.484203 (E_RNA) where: Base-Base interactions energy: -506.196 where: short stacking energy: -227.588 Base-Backbone interact. energy: 4.652 local terms energy: -236.939703 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -708.316429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.316429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.621278 (E_RNA) where: Base-Base interactions energy: -487.304 where: short stacking energy: -203.656 Base-Backbone interact. energy: -0.349 local terms energy: -227.968196 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -67.703 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -641.823645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.823645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.547195 (E_RNA) where: Base-Base interactions energy: -435.977 where: short stacking energy: -179.505 Base-Backbone interact. energy: 1.522 local terms energy: -217.091823 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -642.971559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.971559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.825518 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -193.847 Base-Backbone interact. energy: -0.222 local terms energy: -204.665310 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -58.838 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -915.549536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.549536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.133845 (E_RNA) where: Base-Base interactions energy: -636.587 where: short stacking energy: -262.684 Base-Backbone interact. energy: -0.748 local terms energy: -285.799047 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -884.714098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.714098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.199315 (E_RNA) where: Base-Base interactions energy: -609.923 where: short stacking energy: -270.513 Base-Backbone interact. energy: -2.206 local terms energy: -280.070044 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -88.137 Dist. restrs. and SS energy: 7.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -861.042455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.042455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.200781 (E_RNA) where: Base-Base interactions energy: -599.077 where: short stacking energy: -241.798 Base-Backbone interact. energy: -0.445 local terms energy: -270.679111 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -78.116 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -819.344411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.344411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.105713 (E_RNA) where: Base-Base interactions energy: -565.844 where: short stacking energy: -241.222 Base-Backbone interact. energy: 0.217 local terms energy: -262.478802 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -74.969 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -760.525502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.525502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.605932 (E_RNA) where: Base-Base interactions energy: -519.756 where: short stacking energy: -219.734 Base-Backbone interact. energy: 1.132 local terms energy: -246.981473 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -66.688 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -753.646568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.646568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.388318 (E_RNA) where: Base-Base interactions energy: -523.347 where: short stacking energy: -224.361 Base-Backbone interact. energy: -0.646 local terms energy: -237.395349 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -724.288151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.288151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.928999 (E_RNA) where: Base-Base interactions energy: -492.387 where: short stacking energy: -214.893 Base-Backbone interact. energy: -0.289 local terms energy: -235.252643 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -716.835483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.835483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.949865 (E_RNA) where: Base-Base interactions energy: -495.229 where: short stacking energy: -222.499 Base-Backbone interact. energy: -0.507 local terms energy: -228.213437 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -66.446 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -679.836784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.836784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.595495 (E_RNA) where: Base-Base interactions energy: -454.132 where: short stacking energy: -216.440 Base-Backbone interact. energy: -0.506 local terms energy: -226.957290 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -68.317 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -668.204469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.204469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.086449 (E_RNA) where: Base-Base interactions energy: -463.680 where: short stacking energy: -205.504 Base-Backbone interact. energy: 1.721 local terms energy: -208.127995 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -892.558890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.558890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.482709 (E_RNA) where: Base-Base interactions energy: -605.319 where: short stacking energy: -265.679 Base-Backbone interact. energy: -0.336 local terms energy: -293.827860 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -86.198 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -894.083894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.083894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.249367 (E_RNA) where: Base-Base interactions energy: -631.722 where: short stacking energy: -269.335 Base-Backbone interact. energy: -0.491 local terms energy: -270.036732 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -46.812 tors. eta vs tors. theta energy: -82.442 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -856.686135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.686135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.995654 (E_RNA) where: Base-Base interactions energy: -584.709 where: short stacking energy: -252.758 Base-Backbone interact. energy: 1.048 local terms energy: -280.333916 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -79.140 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -833.705917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.705917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.390463 (E_RNA) where: Base-Base interactions energy: -579.752 where: short stacking energy: -231.527 Base-Backbone interact. energy: 1.869 local terms energy: -262.507187 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -77.126 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -767.616982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.616982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.056932 (E_RNA) where: Base-Base interactions energy: -512.311 where: short stacking energy: -209.474 Base-Backbone interact. energy: -0.113 local terms energy: -260.632053 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -71.433 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -745.722175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.722175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.067438 (E_RNA) where: Base-Base interactions energy: -513.399 where: short stacking energy: -219.634 Base-Backbone interact. energy: -0.258 local terms energy: -240.410143 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -720.738960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.738960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.697729 (E_RNA) where: Base-Base interactions energy: -497.907 where: short stacking energy: -212.778 Base-Backbone interact. energy: -0.775 local terms energy: -223.016416 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -721.290144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.290144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.169782 (E_RNA) where: Base-Base interactions energy: -505.811 where: short stacking energy: -208.228 Base-Backbone interact. energy: 0.627 local terms energy: -221.986024 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -63.268 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -667.059608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.059608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.712768 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -194.825 Base-Backbone interact. energy: 0.216 local terms energy: -227.928079 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -657.747614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.747614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.884783 (E_RNA) where: Base-Base interactions energy: -472.689 where: short stacking energy: -194.555 Base-Backbone interact. energy: 4.791 local terms energy: -197.986852 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -901.835769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.835769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.770399 (E_RNA) where: Base-Base interactions energy: -626.319 where: short stacking energy: -278.976 Base-Backbone interact. energy: -0.112 local terms energy: -282.338865 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -87.211 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -896.281963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.281963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.153431 (E_RNA) where: Base-Base interactions energy: -615.270 where: short stacking energy: -268.490 Base-Backbone interact. energy: -0.868 local terms energy: -285.015812 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -87.138 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -845.861845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.861845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.421422 (E_RNA) where: Base-Base interactions energy: -572.476 where: short stacking energy: -251.574 Base-Backbone interact. energy: -0.874 local terms energy: -280.070884 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -79.089 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -825.541775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.541775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.622137 (E_RNA) where: Base-Base interactions energy: -559.015 where: short stacking energy: -238.835 Base-Backbone interact. energy: -0.751 local terms energy: -272.855821 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -78.999 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -775.598374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.598374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.119221 (E_RNA) where: Base-Base interactions energy: -549.840 where: short stacking energy: -241.673 Base-Backbone interact. energy: -0.150 local terms energy: -233.128545 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -61.142 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -67.403 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -749.665962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.665962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.782673 (E_RNA) where: Base-Base interactions energy: -517.650 where: short stacking energy: -218.122 Base-Backbone interact. energy: -1.295 local terms energy: -231.837412 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -735.527668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.527668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.878112 (E_RNA) where: Base-Base interactions energy: -513.861 where: short stacking energy: -211.583 Base-Backbone interact. energy: 1.926 local terms energy: -231.943310 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: 8.350 (S_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: -709.311365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.311365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.070498 (E_RNA) where: Base-Base interactions energy: -503.534 where: short stacking energy: -214.196 Base-Backbone interact. energy: 1.104 local terms energy: -214.640677 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -652.649729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.649729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.859719 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -186.413 Base-Backbone interact. energy: 3.443 local terms energy: -216.751342 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -619.703912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.703912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.689575 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -190.921 Base-Backbone interact. energy: 0.862 local terms energy: -203.271790 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -890.674783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.674783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.668362 (E_RNA) where: Base-Base interactions energy: -607.136 where: short stacking energy: -266.246 Base-Backbone interact. energy: -0.023 local terms energy: -291.509633 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -83.337 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -876.942217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.942217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.992705 (E_RNA) where: Base-Base interactions energy: -610.391 where: short stacking energy: -258.811 Base-Backbone interact. energy: -0.805 local terms energy: -270.796597 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -82.013 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -848.823221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.823221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.853582 (E_RNA) where: Base-Base interactions energy: -593.258 where: short stacking energy: -242.853 Base-Backbone interact. energy: -0.318 local terms energy: -262.277579 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -81.453 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -831.476456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.476456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.796771 (E_RNA) where: Base-Base interactions energy: -578.854 where: short stacking energy: -256.369 Base-Backbone interact. energy: -0.247 local terms energy: -260.696015 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -80.206 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -781.170063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.170063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.858839 (E_RNA) where: Base-Base interactions energy: -527.193 where: short stacking energy: -232.330 Base-Backbone interact. energy: -1.605 local terms energy: -260.060812 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -759.640603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.640603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.711719 (E_RNA) where: Base-Base interactions energy: -513.567 where: short stacking energy: -228.536 Base-Backbone interact. energy: -0.086 local terms energy: -247.059247 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -70.980 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -768.255004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.255004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.659079 (E_RNA) where: Base-Base interactions energy: -512.444 where: short stacking energy: -234.169 Base-Backbone interact. energy: -0.721 local terms energy: -261.493565 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -80.598 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -704.122757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.122757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.745835 (E_RNA) where: Base-Base interactions energy: -499.708 where: short stacking energy: -217.270 Base-Backbone interact. energy: -0.950 local terms energy: -213.088614 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: 9.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -674.612633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.612633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.784803 (E_RNA) where: Base-Base interactions energy: -452.565 where: short stacking energy: -200.486 Base-Backbone interact. energy: -0.780 local terms energy: -224.439339 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -643.627312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.627312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.826444 (E_RNA) where: Base-Base interactions energy: -452.505 where: short stacking energy: -204.777 Base-Backbone interact. energy: -0.172 local terms energy: -199.149558 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -67.370 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -889.848425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.848425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.410143 (E_RNA) where: Base-Base interactions energy: -622.262 where: short stacking energy: -272.876 Base-Backbone interact. energy: -1.052 local terms energy: -273.095948 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -90.627 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -859.967940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.967940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.758746 (E_RNA) where: Base-Base interactions energy: -595.527 where: short stacking energy: -249.235 Base-Backbone interact. energy: -0.788 local terms energy: -272.444362 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -79.062 Dist. restrs. and SS energy: 8.791 (S_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: 275 Temperature: 1.000000 Total energy: -857.710023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.710023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.993957 (E_RNA) where: Base-Base interactions energy: -595.130 where: short stacking energy: -245.425 Base-Backbone interact. energy: -1.433 local terms energy: -269.430230 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -79.894 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -812.024188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.024188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.286873 (E_RNA) where: Base-Base interactions energy: -563.017 where: short stacking energy: -225.899 Base-Backbone interact. energy: -0.154 local terms energy: -256.115133 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -57.244 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -75.939 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -767.190574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.190574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.491383 (E_RNA) where: Base-Base interactions energy: -516.482 where: short stacking energy: -228.281 Base-Backbone interact. energy: -0.146 local terms energy: -257.863494 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -73.236 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -760.448543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.448543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.236761 (E_RNA) where: Base-Base interactions energy: -519.465 where: short stacking energy: -230.905 Base-Backbone interact. energy: 0.363 local terms energy: -243.134665 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -81.761 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -736.253160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.253160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.291684 (E_RNA) where: Base-Base interactions energy: -490.034 where: short stacking energy: -227.986 Base-Backbone interact. energy: -0.942 local terms energy: -252.316224 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -713.791811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.791811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.873643 (E_RNA) where: Base-Base interactions energy: -487.014 where: short stacking energy: -195.600 Base-Backbone interact. energy: 1.098 local terms energy: -234.956874 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -642.101888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.101888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.243578 (E_RNA) where: Base-Base interactions energy: -449.201 where: short stacking energy: -193.827 Base-Backbone interact. energy: -0.705 local terms energy: -193.337931 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -59.178 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -635.379022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.379022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.931589 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -185.211 Base-Backbone interact. energy: -1.343 local terms energy: -205.331204 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -55.421 Dist. restrs. and SS energy: 10.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -900.511390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.511390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.530487 (E_RNA) where: Base-Base interactions energy: -627.611 where: short stacking energy: -277.798 Base-Backbone interact. energy: -0.571 local terms energy: -279.348776 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -84.850 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -868.801496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.801496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.530231 (E_RNA) where: Base-Base interactions energy: -616.307 where: short stacking energy: -249.438 Base-Backbone interact. energy: -0.167 local terms energy: -261.055840 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -73.133 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -851.188084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.188084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.236621 (E_RNA) where: Base-Base interactions energy: -580.084 where: short stacking energy: -260.874 Base-Backbone interact. energy: -0.944 local terms energy: -278.208073 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -85.831 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -821.800104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.800104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.921803 (E_RNA) where: Base-Base interactions energy: -570.958 where: short stacking energy: -242.636 Base-Backbone interact. energy: -0.235 local terms energy: -257.728754 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -81.677 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -767.819684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.819684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.641324 (E_RNA) where: Base-Base interactions energy: -527.181 where: short stacking energy: -225.309 Base-Backbone interact. energy: 1.630 local terms energy: -244.090217 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -752.263091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.263091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.550559 (E_RNA) where: Base-Base interactions energy: -525.702 where: short stacking energy: -229.942 Base-Backbone interact. energy: -0.769 local terms energy: -234.079764 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -68.978 Dist. restrs. and SS energy: 8.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -725.752726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.752726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.340951 (E_RNA) where: Base-Base interactions energy: -514.282 where: short stacking energy: -214.767 Base-Backbone interact. energy: 0.932 local terms energy: -220.990896 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -67.915 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -705.620311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.620311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.568878 (E_RNA) where: Base-Base interactions energy: -480.144 where: short stacking energy: -206.646 Base-Backbone interact. energy: -0.481 local terms energy: -232.943787 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -70.754 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -661.771534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.771534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.409505 (E_RNA) where: Base-Base interactions energy: -453.319 where: short stacking energy: -192.108 Base-Backbone interact. energy: -0.238 local terms energy: -209.852452 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -626.223164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.223164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.409363 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -190.070 Base-Backbone interact. energy: -1.459 local terms energy: -207.266934 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -905.435117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.435117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.954477 (E_RNA) where: Base-Base interactions energy: -624.098 where: short stacking energy: -265.653 Base-Backbone interact. energy: -0.349 local terms energy: -289.507355 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -82.709 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -874.707799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.707799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.986483 (E_RNA) where: Base-Base interactions energy: -609.681 where: short stacking energy: -257.541 Base-Backbone interact. energy: -0.148 local terms energy: -273.157887 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -79.956 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -858.358383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.358383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.964151 (E_RNA) where: Base-Base interactions energy: -595.273 where: short stacking energy: -241.788 Base-Backbone interact. energy: -0.512 local terms energy: -270.179729 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -78.054 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -819.524368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.524368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.549732 (E_RNA) where: Base-Base interactions energy: -577.697 where: short stacking energy: -245.149 Base-Backbone interact. energy: -0.498 local terms energy: -248.355112 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -77.511 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -768.306411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.306411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.181567 (E_RNA) where: Base-Base interactions energy: -541.809 where: short stacking energy: -229.493 Base-Backbone interact. energy: -0.290 local terms energy: -228.083469 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -74.428 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -758.592176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.592176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.678375 (E_RNA) where: Base-Base interactions energy: -519.304 where: short stacking energy: -235.219 Base-Backbone interact. energy: -0.660 local terms energy: -245.714042 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -75.668 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -718.094381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.094381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.426996 (E_RNA) where: Base-Base interactions energy: -495.462 where: short stacking energy: -214.579 Base-Backbone interact. energy: 0.898 local terms energy: -230.863527 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -700.913108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.913108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.175283 (E_RNA) where: Base-Base interactions energy: -491.674 where: short stacking energy: -190.180 Base-Backbone interact. energy: -0.093 local terms energy: -217.408373 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -678.542918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.542918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.987933 (E_RNA) where: Base-Base interactions energy: -460.892 where: short stacking energy: -206.134 Base-Backbone interact. energy: -0.448 local terms energy: -218.648068 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -623.762946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.762946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.818496 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -161.370 Base-Backbone interact. energy: -2.871 local terms energy: -203.067528 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -901.151418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.151418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.486676 (E_RNA) where: Base-Base interactions energy: -640.634 where: short stacking energy: -265.497 Base-Backbone interact. energy: -1.397 local terms energy: -266.455779 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -82.752 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -862.142211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.142211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.118091 (E_RNA) where: Base-Base interactions energy: -598.235 where: short stacking energy: -253.213 Base-Backbone interact. energy: -0.655 local terms energy: -272.228281 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -80.100 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -859.041241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.041241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.985875 (E_RNA) where: Base-Base interactions energy: -594.161 where: short stacking energy: -260.422 Base-Backbone interact. energy: -0.592 local terms energy: -271.233443 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -82.657 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -816.770181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.770181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.828882 (E_RNA) where: Base-Base interactions energy: -566.499 where: short stacking energy: -244.437 Base-Backbone interact. energy: -0.094 local terms energy: -257.236265 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 7.059 (S_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: -788.239973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.239973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.792037 (E_RNA) where: Base-Base interactions energy: -546.673 where: short stacking energy: -233.855 Base-Backbone interact. energy: 0.207 local terms energy: -248.325381 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -79.511 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -748.590766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.590766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.842163 (E_RNA) where: Base-Base interactions energy: -511.902 where: short stacking energy: -211.019 Base-Backbone interact. energy: -0.117 local terms energy: -237.822855 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -68.903 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -735.651907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.651907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.478821 (E_RNA) where: Base-Base interactions energy: -507.436 where: short stacking energy: -209.535 Base-Backbone interact. energy: -1.178 local terms energy: -233.864740 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -713.873386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.873386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.558341 (E_RNA) where: Base-Base interactions energy: -512.299 where: short stacking energy: -227.253 Base-Backbone interact. energy: 2.389 local terms energy: -212.648225 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -683.646418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.646418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.221677 (E_RNA) where: Base-Base interactions energy: -461.342 where: short stacking energy: -194.098 Base-Backbone interact. energy: -0.201 local terms energy: -222.678706 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -614.113582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.113582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.064651 (E_RNA) where: Base-Base interactions energy: -447.355 where: short stacking energy: -173.550 Base-Backbone interact. energy: -2.079 local terms energy: -168.630211 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -904.366432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.366432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.249638 (E_RNA) where: Base-Base interactions energy: -631.083 where: short stacking energy: -284.151 Base-Backbone interact. energy: -0.071 local terms energy: -281.095537 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -86.970 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -872.281215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.281215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.584468 (E_RNA) where: Base-Base interactions energy: -601.619 where: short stacking energy: -254.312 Base-Backbone interact. energy: -0.774 local terms energy: -277.191446 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -78.661 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -856.881138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.881138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.225924 (E_RNA) where: Base-Base interactions energy: -604.456 where: short stacking energy: -243.637 Base-Backbone interact. energy: -0.164 local terms energy: -259.606165 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -818.657727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.657727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.597237 (E_RNA) where: Base-Base interactions energy: -574.908 where: short stacking energy: -250.137 Base-Backbone interact. energy: -0.020 local terms energy: -252.668634 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -82.159 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -814.266842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.266842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.033654 (E_RNA) where: Base-Base interactions energy: -564.065 where: short stacking energy: -234.812 Base-Backbone interact. energy: -1.026 local terms energy: -254.942287 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -62.516 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -789.243837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.243837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.595896 (E_RNA) where: Base-Base interactions energy: -529.611 where: short stacking energy: -232.517 Base-Backbone interact. energy: -0.238 local terms energy: -260.747069 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -73.638 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -725.322306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.322306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.120971 (E_RNA) where: Base-Base interactions energy: -487.486 where: short stacking energy: -222.464 Base-Backbone interact. energy: -0.349 local terms energy: -244.285852 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -71.426 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -715.325950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.325950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.020096 (E_RNA) where: Base-Base interactions energy: -488.911 where: short stacking energy: -199.836 Base-Backbone interact. energy: 0.146 local terms energy: -235.255251 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -669.281420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.281420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.804676 (E_RNA) where: Base-Base interactions energy: -448.931 where: short stacking energy: -190.116 Base-Backbone interact. energy: 0.039 local terms energy: -221.912310 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -55.580 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -632.993001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.993001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.389015 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -191.197 Base-Backbone interact. energy: 0.186 local terms energy: -194.347546 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -871.565691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.565691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.375163 (E_RNA) where: Base-Base interactions energy: -609.104 where: short stacking energy: -271.147 Base-Backbone interact. energy: -0.531 local terms energy: -266.739532 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -80.618 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -883.641813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.641813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.611313 (E_RNA) where: Base-Base interactions energy: -611.692 where: short stacking energy: -263.613 Base-Backbone interact. energy: -0.073 local terms energy: -279.847118 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -79.166 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -840.137794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.137794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.331505 (E_RNA) where: Base-Base interactions energy: -593.562 where: short stacking energy: -246.536 Base-Backbone interact. energy: -0.365 local terms energy: -254.404073 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -78.598 Dist. restrs. and SS energy: 8.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -777.601831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.601831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.331748 (E_RNA) where: Base-Base interactions energy: -527.245 where: short stacking energy: -224.151 Base-Backbone interact. energy: -0.803 local terms energy: -257.283939 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -75.511 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -747.199834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.199834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.219426 (E_RNA) where: Base-Base interactions energy: -505.325 where: short stacking energy: -212.082 Base-Backbone interact. energy: -0.657 local terms energy: -242.237765 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -790.227950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.227950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.298104 (E_RNA) where: Base-Base interactions energy: -557.950 where: short stacking energy: -231.189 Base-Backbone interact. energy: -0.713 local terms energy: -239.635323 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -734.536566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.536566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.056018 (E_RNA) where: Base-Base interactions energy: -499.796 where: short stacking energy: -211.755 Base-Backbone interact. energy: -0.480 local terms energy: -241.780492 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -64.967 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -710.562910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.562910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.231919 (E_RNA) where: Base-Base interactions energy: -491.346 where: short stacking energy: -206.461 Base-Backbone interact. energy: -0.485 local terms energy: -227.401430 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -64.735 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. 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: -705.899606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.899606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.740389 (E_RNA) where: Base-Base interactions energy: -495.389 where: short stacking energy: -211.079 Base-Backbone interact. energy: -0.988 local terms energy: -210.362766 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -614.294068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.294068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.938068 (E_RNA) where: Base-Base interactions energy: -406.524 where: short stacking energy: -173.748 Base-Backbone interact. energy: -1.699 local terms energy: -210.714789 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -878.862050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.862050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.200233 (E_RNA) where: Base-Base interactions energy: -601.112 where: short stacking energy: -251.999 Base-Backbone interact. energy: -0.255 local terms energy: -280.833901 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -81.421 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -874.100188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.100188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.531724 (E_RNA) where: Base-Base interactions energy: -597.472 where: short stacking energy: -259.405 Base-Backbone interact. energy: -0.494 local terms energy: -283.566026 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -81.950 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -877.130645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.130645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.721354 (E_RNA) where: Base-Base interactions energy: -605.867 where: short stacking energy: -257.189 Base-Backbone interact. energy: 1.021 local terms energy: -279.875970 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -84.771 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -772.943391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.943391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.743877 (E_RNA) where: Base-Base interactions energy: -537.845 where: short stacking energy: -228.864 Base-Backbone interact. energy: -0.397 local terms energy: -242.500999 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -76.411 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -764.621888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.621888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.769382 (E_RNA) where: Base-Base interactions energy: -529.310 where: short stacking energy: -230.789 Base-Backbone interact. energy: -0.459 local terms energy: -236.000528 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -71.271 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -776.709563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.709563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.531856 (E_RNA) where: Base-Base interactions energy: -541.402 where: short stacking energy: -232.368 Base-Backbone interact. energy: -0.202 local terms energy: -242.927550 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -73.520 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -719.071777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.071777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.418474 (E_RNA) where: Base-Base interactions energy: -496.697 where: short stacking energy: -219.290 Base-Backbone interact. energy: 0.079 local terms energy: -229.800041 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -64.982 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -693.102025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.102025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.897046 (E_RNA) where: Base-Base interactions energy: -471.949 where: short stacking energy: -213.644 Base-Backbone interact. energy: 1.499 local terms energy: -225.446636 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -680.264278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.264278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.853598 (E_RNA) where: Base-Base interactions energy: -468.035 where: short stacking energy: -196.952 Base-Backbone interact. energy: -0.893 local terms energy: -219.924838 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: 8.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -646.570910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.570910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.194115 (E_RNA) where: Base-Base interactions energy: -452.576 where: short stacking energy: -191.048 Base-Backbone interact. energy: 1.876 local terms energy: -204.494593 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -62.304 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -878.521337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.521337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.654157 (E_RNA) where: Base-Base interactions energy: -603.888 where: short stacking energy: -261.934 Base-Backbone interact. energy: -0.059 local terms energy: -279.707779 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -883.736796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.736796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.975799 (E_RNA) where: Base-Base interactions energy: -629.036 where: short stacking energy: -266.968 Base-Backbone interact. energy: -1.428 local terms energy: -260.511397 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -83.105 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -852.046255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.046255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.105777 (E_RNA) where: Base-Base interactions energy: -585.495 where: short stacking energy: -247.697 Base-Backbone interact. energy: -0.471 local terms energy: -274.139487 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -77.407 Dist. restrs. and SS energy: 8.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -802.087607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.087607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.258514 (E_RNA) where: Base-Base interactions energy: -544.880 where: short stacking energy: -247.950 Base-Backbone interact. energy: -0.055 local terms energy: -262.322615 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -80.537 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -802.543775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.543775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.403019 (E_RNA) where: Base-Base interactions energy: -553.944 where: short stacking energy: -233.163 Base-Backbone interact. energy: 0.362 local terms energy: -256.820851 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -74.573 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -774.979128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.979128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.361261 (E_RNA) where: Base-Base interactions energy: -530.482 where: short stacking energy: -239.460 Base-Backbone interact. energy: -1.765 local terms energy: -244.114053 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -82.733 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -739.961539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.961539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.533983 (E_RNA) where: Base-Base interactions energy: -503.521 where: short stacking energy: -210.620 Base-Backbone interact. energy: -0.299 local terms energy: -242.713873 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -696.030485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.030485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.188920 (E_RNA) where: Base-Base interactions energy: -476.235 where: short stacking energy: -200.065 Base-Backbone interact. energy: -0.296 local terms energy: -221.657567 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -61.071 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -654.496527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.496527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.571090 (E_RNA) where: Base-Base interactions energy: -451.166 where: short stacking energy: -190.385 Base-Backbone interact. energy: -1.919 local terms energy: -207.486333 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -64.589 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -664.208462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.208462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.982633 (E_RNA) where: Base-Base interactions energy: -465.418 where: short stacking energy: -196.912 Base-Backbone interact. energy: -0.262 local terms energy: -205.301840 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -887.405219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.405219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.679522 (E_RNA) where: Base-Base interactions energy: -610.754 where: short stacking energy: -262.255 Base-Backbone interact. energy: 0.023 local terms energy: -283.947680 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -85.724 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -874.874571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.874571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.907851 (E_RNA) where: Base-Base interactions energy: -611.289 where: short stacking energy: -248.886 Base-Backbone interact. energy: -0.578 local terms energy: -269.041233 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -74.321 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -884.885324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.885324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.200980 (E_RNA) where: Base-Base interactions energy: -622.598 where: short stacking energy: -260.300 Base-Backbone interact. energy: -0.803 local terms energy: -268.800356 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -79.342 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -834.504727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.504727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.534413 (E_RNA) where: Base-Base interactions energy: -585.800 where: short stacking energy: -261.923 Base-Backbone interact. energy: -0.164 local terms energy: -255.570414 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -76.257 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -776.401010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.401010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.613351 (E_RNA) where: Base-Base interactions energy: -531.687 where: short stacking energy: -239.259 Base-Backbone interact. energy: -0.210 local terms energy: -251.716293 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -74.447 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -764.681965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.681965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.743790 (E_RNA) where: Base-Base interactions energy: -521.156 where: short stacking energy: -226.685 Base-Backbone interact. energy: -0.820 local terms energy: -243.767539 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -71.669 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -735.196805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.196805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.752121 (E_RNA) where: Base-Base interactions energy: -506.206 where: short stacking energy: -227.324 Base-Backbone interact. energy: 0.074 local terms energy: -235.620384 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -66.078 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -713.282707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.282707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.723341 (E_RNA) where: Base-Base interactions energy: -504.927 where: short stacking energy: -201.048 Base-Backbone interact. energy: -1.476 local terms energy: -212.321108 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -689.896956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.896956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.680492 (E_RNA) where: Base-Base interactions energy: -472.039 where: short stacking energy: -211.201 Base-Backbone interact. energy: -0.637 local terms energy: -220.004244 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -64.335 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -652.597356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.597356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.698109 (E_RNA) where: Base-Base interactions energy: -445.252 where: short stacking energy: -180.849 Base-Backbone interact. energy: -0.577 local terms energy: -210.868773 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -64.064 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -888.175642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.175642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.642357 (E_RNA) where: Base-Base interactions energy: -615.523 where: short stacking energy: -263.811 Base-Backbone interact. energy: -0.035 local terms energy: -279.085145 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -79.336 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -881.863465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.863465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.088225 (E_RNA) where: Base-Base interactions energy: -612.345 where: short stacking energy: -251.976 Base-Backbone interact. energy: -1.314 local terms energy: -276.428983 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -86.031 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -857.201532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.201532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.452112 (E_RNA) where: Base-Base interactions energy: -601.448 where: short stacking energy: -262.535 Base-Backbone interact. energy: -0.255 local terms energy: -262.749065 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -79.387 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -835.401187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.401187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.550755 (E_RNA) where: Base-Base interactions energy: -600.938 where: short stacking energy: -249.449 Base-Backbone interact. energy: -0.096 local terms energy: -240.516758 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -79.854 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -783.249313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.249313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.324086 (E_RNA) where: Base-Base interactions energy: -530.617 where: short stacking energy: -226.110 Base-Backbone interact. energy: 0.260 local terms energy: -253.966215 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -67.284 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -760.071073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.071073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.313137 (E_RNA) where: Base-Base interactions energy: -514.081 where: short stacking energy: -230.308 Base-Backbone interact. energy: -0.407 local terms energy: -252.824818 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -739.535067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.535067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.447142 (E_RNA) where: Base-Base interactions energy: -521.883 where: short stacking energy: -228.391 Base-Backbone interact. energy: 0.114 local terms energy: -224.677972 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -72.372 Dist. restrs. and SS energy: 6.912 (S_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: -697.623974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.623974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.831588 (E_RNA) where: Base-Base interactions energy: -488.166 where: short stacking energy: -212.594 Base-Backbone interact. energy: 1.843 local terms energy: -220.508467 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -68.009 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -660.242305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.242305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.711023 (E_RNA) where: Base-Base interactions energy: -455.596 where: short stacking energy: -183.759 Base-Backbone interact. energy: -0.847 local terms energy: -208.268179 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -653.416276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.416276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.949991 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -191.030 Base-Backbone interact. energy: 2.823 local terms energy: -222.002344 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -891.538061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.538061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.752519 (E_RNA) where: Base-Base interactions energy: -618.999 where: short stacking energy: -259.851 Base-Backbone interact. energy: -0.324 local terms energy: -279.429718 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -84.930 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -860.122282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.122282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.779488 (E_RNA) where: Base-Base interactions energy: -598.304 where: short stacking energy: -256.353 Base-Backbone interact. energy: -1.024 local terms energy: -268.452160 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -76.111 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -851.871311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.871311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.436294 (E_RNA) where: Base-Base interactions energy: -595.744 where: short stacking energy: -250.735 Base-Backbone interact. energy: -0.115 local terms energy: -262.577207 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -82.152 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -849.512511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.512511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.181052 (E_RNA) where: Base-Base interactions energy: -582.084 where: short stacking energy: -237.397 Base-Backbone interact. energy: -0.569 local terms energy: -275.527450 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -86.788 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -775.040388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.040388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.059526 (E_RNA) where: Base-Base interactions energy: -528.329 where: short stacking energy: -222.016 Base-Backbone interact. energy: -0.004 local terms energy: -247.727200 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -724.340034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.340034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.033332 (E_RNA) where: Base-Base interactions energy: -487.133 where: short stacking energy: -219.633 Base-Backbone interact. energy: -1.584 local terms energy: -242.316557 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -751.326658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.326658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.420856 (E_RNA) where: Base-Base interactions energy: -532.484 where: short stacking energy: -227.508 Base-Backbone interact. energy: -0.521 local terms energy: -226.415678 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -68.154 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -692.198155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.198155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.010397 (E_RNA) where: Base-Base interactions energy: -477.647 where: short stacking energy: -187.840 Base-Backbone interact. energy: 0.028 local terms energy: -216.391428 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -694.121369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.624721 (E_RNA) where: Base-Base interactions energy: -495.826 where: short stacking energy: -192.807 Base-Backbone interact. energy: -0.316 local terms energy: -204.483011 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -654.481110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.481110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.868069 (E_RNA) where: Base-Base interactions energy: -431.805 where: short stacking energy: -193.908 Base-Backbone interact. energy: -0.433 local terms energy: -223.630383 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -904.994543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.994543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.779823 (E_RNA) where: Base-Base interactions energy: -622.279 where: short stacking energy: -282.809 Base-Backbone interact. energy: -0.037 local terms energy: -290.464394 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -88.187 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -879.949551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.949551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.360331 (E_RNA) where: Base-Base interactions energy: -611.871 where: short stacking energy: -267.068 Base-Backbone interact. energy: -0.602 local terms energy: -274.887037 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -84.597 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -868.797436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.797436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.912104 (E_RNA) where: Base-Base interactions energy: -599.134 where: short stacking energy: -253.709 Base-Backbone interact. energy: -0.352 local terms energy: -276.426338 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -85.011 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -826.455679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.455679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.716104 (E_RNA) where: Base-Base interactions energy: -584.738 where: short stacking energy: -253.715 Base-Backbone interact. energy: -0.390 local terms energy: -248.587796 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -742.419769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.419769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.898553 (E_RNA) where: Base-Base interactions energy: -514.293 where: short stacking energy: -215.937 Base-Backbone interact. energy: 0.377 local terms energy: -236.982436 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -71.065 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -771.115489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.115489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.684899 (E_RNA) where: Base-Base interactions energy: -520.800 where: short stacking energy: -237.365 Base-Backbone interact. energy: -0.502 local terms energy: -252.383589 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -78.895 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -743.969973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.969973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.924933 (E_RNA) where: Base-Base interactions energy: -512.140 where: short stacking energy: -222.782 Base-Backbone interact. energy: -0.549 local terms energy: -239.235528 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -69.704 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -708.334313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.334313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.140480 (E_RNA) where: Base-Base interactions energy: -480.889 where: short stacking energy: -216.619 Base-Backbone interact. energy: 0.863 local terms energy: -229.114235 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -675.417337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.417337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.226063 (E_RNA) where: Base-Base interactions energy: -464.316 where: short stacking energy: -201.846 Base-Backbone interact. energy: -1.918 local terms energy: -210.991936 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -60.007 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -660.909366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.909366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.945472 (E_RNA) where: Base-Base interactions energy: -444.349 where: short stacking energy: -195.712 Base-Backbone interact. energy: 0.814 local terms energy: -226.410980 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -903.234079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.234079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.848024 (E_RNA) where: Base-Base interactions energy: -616.581 where: short stacking energy: -277.367 Base-Backbone interact. energy: -0.387 local terms energy: -293.880514 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -86.771 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -874.271475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.271475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.369127 (E_RNA) where: Base-Base interactions energy: -613.326 where: short stacking energy: -259.027 Base-Backbone interact. energy: -1.441 local terms energy: -266.602021 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -76.792 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. 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: -868.295048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.295048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.411757 (E_RNA) where: Base-Base interactions energy: -613.965 where: short stacking energy: -255.883 Base-Backbone interact. energy: 0.050 local terms energy: -262.496682 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -80.160 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -823.311893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.311893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.309749 (E_RNA) where: Base-Base interactions energy: -577.892 where: short stacking energy: -234.973 Base-Backbone interact. energy: 0.016 local terms energy: -252.433970 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -780.795214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.795214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.114342 (E_RNA) where: Base-Base interactions energy: -540.556 where: short stacking energy: -242.041 Base-Backbone interact. energy: -1.775 local terms energy: -247.783277 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -73.340 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -794.735211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.735211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.328734 (E_RNA) where: Base-Base interactions energy: -553.126 where: short stacking energy: -235.056 Base-Backbone interact. energy: -0.165 local terms energy: -251.037454 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -70.728 Dist. restrs. and SS energy: 9.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -716.973880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.973880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.211656 (E_RNA) where: Base-Base interactions energy: -482.847 where: short stacking energy: -215.097 Base-Backbone interact. energy: 1.062 local terms energy: -241.426536 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -682.825519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.825519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.055256 (E_RNA) where: Base-Base interactions energy: -461.340 where: short stacking energy: -202.143 Base-Backbone interact. energy: -2.566 local terms energy: -221.149748 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -56.530 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -666.834844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.834844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.975500 (E_RNA) where: Base-Base interactions energy: -464.988 where: short stacking energy: -187.284 Base-Backbone interact. energy: -0.293 local terms energy: -209.694632 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -64.842 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -619.017184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.017184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.517345 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -184.974 Base-Backbone interact. energy: -0.789 local terms energy: -196.553035 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -54.753 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -898.410955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.410955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.336349 (E_RNA) where: Base-Base interactions energy: -621.536 where: short stacking energy: -285.325 Base-Backbone interact. energy: -0.354 local terms energy: -284.446588 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -86.071 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -903.917688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.917688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.284928 (E_RNA) where: Base-Base interactions energy: -618.504 where: short stacking energy: -261.664 Base-Backbone interact. energy: -0.918 local terms energy: -291.863030 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -84.315 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -866.488961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.488961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.194337 (E_RNA) where: Base-Base interactions energy: -596.201 where: short stacking energy: -254.949 Base-Backbone interact. energy: -1.145 local terms energy: -276.848382 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -79.278 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -819.434082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.434082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.623685 (E_RNA) where: Base-Base interactions energy: -588.753 where: short stacking energy: -246.600 Base-Backbone interact. energy: -0.351 local terms energy: -237.519610 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -72.496 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -823.960240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.960240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.492757 (E_RNA) where: Base-Base interactions energy: -581.725 where: short stacking energy: -247.489 Base-Backbone interact. energy: 0.552 local terms energy: -251.320241 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -77.776 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -742.070479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.070479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.526704 (E_RNA) where: Base-Base interactions energy: -500.840 where: short stacking energy: -213.459 Base-Backbone interact. energy: -1.307 local terms energy: -246.379050 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -727.231432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.231432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.398404 (E_RNA) where: Base-Base interactions energy: -496.685 where: short stacking energy: -215.745 Base-Backbone interact. energy: 1.755 local terms energy: -234.468493 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -690.947395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.947395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.999175 (E_RNA) where: Base-Base interactions energy: -471.376 where: short stacking energy: -200.190 Base-Backbone interact. energy: -1.178 local terms energy: -220.444977 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -688.268616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.268616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.560831 (E_RNA) where: Base-Base interactions energy: -481.549 where: short stacking energy: -212.957 Base-Backbone interact. energy: -0.749 local terms energy: -213.262924 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -637.536021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.536021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.703954 (E_RNA) where: Base-Base interactions energy: -445.966 where: short stacking energy: -200.233 Base-Backbone interact. energy: -0.208 local terms energy: -200.530164 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 9.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -895.208964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.208964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.146559 (E_RNA) where: Base-Base interactions energy: -623.751 where: short stacking energy: -275.707 Base-Backbone interact. energy: -0.300 local terms energy: -278.095707 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -86.940 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -880.847082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.847082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.194360 (E_RNA) where: Base-Base interactions energy: -605.389 where: short stacking energy: -268.166 Base-Backbone interact. energy: -0.799 local terms energy: -282.006375 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -83.155 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -873.881699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.881699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.097871 (E_RNA) where: Base-Base interactions energy: -599.960 where: short stacking energy: -246.773 Base-Backbone interact. energy: -0.727 local terms energy: -281.410262 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -78.973 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -828.513129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.513129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.342378 (E_RNA) where: Base-Base interactions energy: -573.234 where: short stacking energy: -244.112 Base-Backbone interact. energy: -0.624 local terms energy: -258.484302 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -77.190 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -807.947729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.947729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.757982 (E_RNA) where: Base-Base interactions energy: -557.098 where: short stacking energy: -226.149 Base-Backbone interact. energy: -1.994 local terms energy: -255.666374 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -73.262 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -733.943247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.943247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.650089 (E_RNA) where: Base-Base interactions energy: -497.227 where: short stacking energy: -220.674 Base-Backbone interact. energy: -0.215 local terms energy: -244.208005 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -735.776326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.776326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.095459 (E_RNA) where: Base-Base interactions energy: -506.186 where: short stacking energy: -224.002 Base-Backbone interact. energy: 1.498 local terms energy: -233.407048 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -74.242 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -724.952583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.952583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.212226 (E_RNA) where: Base-Base interactions energy: -488.665 where: short stacking energy: -217.641 Base-Backbone interact. energy: -0.622 local terms energy: -241.925057 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -664.723370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.723370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.938440 (E_RNA) where: Base-Base interactions energy: -458.290 where: short stacking energy: -188.086 Base-Backbone interact. energy: -0.991 local terms energy: -207.657397 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -646.228652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.228652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.456301 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -192.189 Base-Backbone interact. energy: -0.376 local terms energy: -232.374335 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -66.833 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -894.634539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.634539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.834765 (E_RNA) where: Base-Base interactions energy: -622.860 where: short stacking energy: -272.052 Base-Backbone interact. energy: -0.798 local terms energy: -279.177091 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -62.856 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -89.814 Dist. restrs. and SS energy: 8.200 (S_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: -879.263703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.263703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.322680 (E_RNA) where: Base-Base interactions energy: -617.696 where: short stacking energy: -280.817 Base-Backbone interact. energy: -0.074 local terms energy: -268.552295 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -78.602 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -864.549471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.549471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.451778 (E_RNA) where: Base-Base interactions energy: -605.524 where: short stacking energy: -266.714 Base-Backbone interact. energy: -0.462 local terms energy: -266.466209 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -81.128 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -822.310252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.310252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.445518 (E_RNA) where: Base-Base interactions energy: -559.625 where: short stacking energy: -243.480 Base-Backbone interact. energy: 1.173 local terms energy: -265.993036 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -77.080 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -825.055170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.055170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.720075 (E_RNA) where: Base-Base interactions energy: -571.337 where: short stacking energy: -249.557 Base-Backbone interact. energy: -0.370 local terms energy: -261.012473 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -73.982 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -740.315171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.315171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.370135 (E_RNA) where: Base-Base interactions energy: -535.082 where: short stacking energy: -235.095 Base-Backbone interact. energy: -0.599 local terms energy: -211.689424 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -738.205732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.205732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.304131 (E_RNA) where: Base-Base interactions energy: -496.313 where: short stacking energy: -215.748 Base-Backbone interact. energy: -0.442 local terms energy: -249.549183 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -70.216 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -725.785068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.785068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.775158 (E_RNA) where: Base-Base interactions energy: -499.701 where: short stacking energy: -214.884 Base-Backbone interact. energy: 1.882 local terms energy: -229.955623 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -674.965829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.965829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.648685 (E_RNA) where: Base-Base interactions energy: -457.736 where: short stacking energy: -198.360 Base-Backbone interact. energy: -0.803 local terms energy: -217.110487 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -621.470019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.470019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.636035 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -176.729 Base-Backbone interact. energy: 0.454 local terms energy: -196.891271 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -892.016430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.016430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.671064 (E_RNA) where: Base-Base interactions energy: -618.159 where: short stacking energy: -262.346 Base-Backbone interact. energy: -0.351 local terms energy: -281.160452 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -87.214 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -865.637135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.637135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.856005 (E_RNA) where: Base-Base interactions energy: -603.887 where: short stacking energy: -258.779 Base-Backbone interact. energy: -1.608 local terms energy: -265.361011 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -79.546 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -867.027953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.027953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.707880 (E_RNA) where: Base-Base interactions energy: -599.454 where: short stacking energy: -262.826 Base-Backbone interact. energy: -0.460 local terms energy: -272.793225 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -82.916 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -838.768961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.768961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.440515 (E_RNA) where: Base-Base interactions energy: -592.556 where: short stacking energy: -231.312 Base-Backbone interact. energy: 3.127 local terms energy: -256.011585 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -74.376 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -824.701999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.701999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.346091 (E_RNA) where: Base-Base interactions energy: -574.268 where: short stacking energy: -251.707 Base-Backbone interact. energy: 0.065 local terms energy: -252.143714 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -85.842 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -750.647718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.647718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.220846 (E_RNA) where: Base-Base interactions energy: -517.270 where: short stacking energy: -214.364 Base-Backbone interact. energy: -0.728 local terms energy: -240.222418 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -71.762 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -745.584999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.584999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.618910 (E_RNA) where: Base-Base interactions energy: -519.926 where: short stacking energy: -217.022 Base-Backbone interact. energy: -0.336 local terms energy: -234.357151 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -62.454 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -705.174603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.174603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.478265 (E_RNA) where: Base-Base interactions energy: -466.519 where: short stacking energy: -193.892 Base-Backbone interact. energy: 1.695 local terms energy: -241.654751 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -670.849197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.849197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.725349 (E_RNA) where: Base-Base interactions energy: -451.236 where: short stacking energy: -196.529 Base-Backbone interact. energy: -0.276 local terms energy: -221.212606 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -617.509445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.509445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.470661 (E_RNA) where: Base-Base interactions energy: -408.056 where: short stacking energy: -166.983 Base-Backbone interact. energy: 1.143 local terms energy: -213.557904 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -890.047506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.047506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.118872 (E_RNA) where: Base-Base interactions energy: -612.430 where: short stacking energy: -262.110 Base-Backbone interact. energy: -0.269 local terms energy: -284.420300 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -83.345 Dist. restrs. and SS energy: 7.071 (S_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: 292 Temperature: 0.950000 Total energy: -867.494359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.494359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.264845 (E_RNA) where: Base-Base interactions energy: -592.509 where: short stacking energy: -250.121 Base-Backbone interact. energy: -1.226 local terms energy: -277.529422 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -83.949 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -874.739260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.739260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.365104 (E_RNA) where: Base-Base interactions energy: -598.290 where: short stacking energy: -270.710 Base-Backbone interact. energy: -0.728 local terms energy: -282.347761 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -81.664 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -837.224374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.224374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.184134 (E_RNA) where: Base-Base interactions energy: -571.277 where: short stacking energy: -247.224 Base-Backbone interact. energy: -1.150 local terms energy: -271.757008 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -77.649 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -808.093260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.093260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.974893 (E_RNA) where: Base-Base interactions energy: -561.396 where: short stacking energy: -242.802 Base-Backbone interact. energy: -0.245 local terms energy: -248.334039 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -77.856 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -739.487187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.487187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.625608 (E_RNA) where: Base-Base interactions energy: -513.723 where: short stacking energy: -228.196 Base-Backbone interact. energy: -0.163 local terms energy: -234.738784 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -72.952 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -740.965768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.965768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.416294 (E_RNA) where: Base-Base interactions energy: -514.645 where: short stacking energy: -223.850 Base-Backbone interact. energy: 1.133 local terms energy: -234.904246 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -684.007318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.007318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.380098 (E_RNA) where: Base-Base interactions energy: -471.092 where: short stacking energy: -209.893 Base-Backbone interact. energy: -1.937 local terms energy: -216.351191 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -60.391 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -658.689135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.689135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.893671 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -180.375 Base-Backbone interact. energy: -0.473 local terms energy: -232.362513 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -599.830182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.830182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.069969 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -178.546 Base-Backbone interact. energy: 1.270 local terms energy: -189.731523 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -881.669277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.669277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.077452 (E_RNA) where: Base-Base interactions energy: -608.468 where: short stacking energy: -260.761 Base-Backbone interact. energy: -0.352 local terms energy: -280.257280 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -83.095 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -866.896094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.896094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.103968 (E_RNA) where: Base-Base interactions energy: -596.875 where: short stacking energy: -249.191 Base-Backbone interact. energy: -0.727 local terms energy: -273.501888 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -81.695 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -866.844305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.844305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.166206 (E_RNA) where: Base-Base interactions energy: -610.869 where: short stacking energy: -264.125 Base-Backbone interact. energy: 1.136 local terms energy: -265.433413 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -85.721 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -859.942115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.942115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.764292 (E_RNA) where: Base-Base interactions energy: -600.840 where: short stacking energy: -258.909 Base-Backbone interact. energy: -0.358 local terms energy: -266.566272 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -80.029 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -789.425423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.425423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.854909 (E_RNA) where: Base-Base interactions energy: -544.776 where: short stacking energy: -235.279 Base-Backbone interact. energy: -0.814 local terms energy: -246.264690 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -744.603916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.603916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.438148 (E_RNA) where: Base-Base interactions energy: -505.906 where: short stacking energy: -225.102 Base-Backbone interact. energy: -0.595 local terms energy: -245.938001 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: 7.834 (S_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: 293 Temperature: 1.200000 Total energy: -740.629244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.629244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.547825 (E_RNA) where: Base-Base interactions energy: -518.379 where: short stacking energy: -235.651 Base-Backbone interact. energy: -0.620 local terms energy: -229.548327 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -75.502 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -697.925314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.925314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.985843 (E_RNA) where: Base-Base interactions energy: -464.815 where: short stacking energy: -202.273 Base-Backbone interact. energy: -1.136 local terms energy: -237.034769 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -660.641092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.641092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.755686 (E_RNA) where: Base-Base interactions energy: -454.709 where: short stacking energy: -211.539 Base-Backbone interact. energy: -0.687 local terms energy: -208.359977 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -65.508 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -620.187899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.187899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.167098 (E_RNA) where: Base-Base interactions energy: -401.855 where: short stacking energy: -184.123 Base-Backbone interact. energy: -0.168 local terms energy: -221.144030 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -895.199358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.199358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.649668 (E_RNA) where: Base-Base interactions energy: -616.450 where: short stacking energy: -278.185 Base-Backbone interact. energy: -0.739 local terms energy: -283.460962 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -85.927 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -875.413777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.413777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.448882 (E_RNA) where: Base-Base interactions energy: -606.831 where: short stacking energy: -266.449 Base-Backbone interact. energy: -0.270 local terms energy: -275.347509 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -85.952 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -833.605378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.605378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.251384 (E_RNA) where: Base-Base interactions energy: -590.626 where: short stacking energy: -244.482 Base-Backbone interact. energy: -0.354 local terms energy: -250.271092 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -70.776 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -833.377203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.377203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.609541 (E_RNA) where: Base-Base interactions energy: -577.203 where: short stacking energy: -255.250 Base-Backbone interact. energy: -0.239 local terms energy: -263.167481 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -783.218831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.218831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.844931 (E_RNA) where: Base-Base interactions energy: -533.924 where: short stacking energy: -249.926 Base-Backbone interact. energy: -0.291 local terms energy: -255.629864 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: 6.626 (S_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: 294 Temperature: 1.150000 Total energy: -755.372736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.372736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.600317 (E_RNA) where: Base-Base interactions energy: -523.703 where: short stacking energy: -228.369 Base-Backbone interact. energy: -0.876 local terms energy: -237.022185 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -63.925 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -742.926635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.926635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.677324 (E_RNA) where: Base-Base interactions energy: -502.042 where: short stacking energy: -209.507 Base-Backbone interact. energy: -0.694 local terms energy: -247.940915 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -77.154 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -697.495491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.495491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.317713 (E_RNA) where: Base-Base interactions energy: -488.930 where: short stacking energy: -206.941 Base-Backbone interact. energy: -0.416 local terms energy: -215.971907 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -60.584 Dist. restrs. and SS energy: 7.822 (S_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: -653.246470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.246470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.194714 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -179.599 Base-Backbone interact. energy: -0.322 local terms energy: -217.410045 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -608.113591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.113591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.475535 (E_RNA) where: Base-Base interactions energy: -422.502 where: short stacking energy: -165.617 Base-Backbone interact. energy: -1.060 local terms energy: -190.913948 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -893.330710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.330710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.725516 (E_RNA) where: Base-Base interactions energy: -621.896 where: short stacking energy: -259.983 Base-Backbone interact. energy: -0.236 local terms energy: -276.593284 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -61.129 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -84.360 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -884.640782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.640782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.977030 (E_RNA) where: Base-Base interactions energy: -630.046 where: short stacking energy: -276.388 Base-Backbone interact. energy: 0.693 local terms energy: -262.623722 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -83.381 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -839.543442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.543442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.317903 (E_RNA) where: Base-Base interactions energy: -585.186 where: short stacking energy: -247.272 Base-Backbone interact. energy: -0.546 local terms energy: -261.585167 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -76.384 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -849.125320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.125320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.462121 (E_RNA) where: Base-Base interactions energy: -581.427 where: short stacking energy: -257.196 Base-Backbone interact. energy: -0.451 local terms energy: -275.583537 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -80.698 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -765.999199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.999199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.116919 (E_RNA) where: Base-Base interactions energy: -514.234 where: short stacking energy: -222.616 Base-Backbone interact. energy: -1.933 local terms energy: -258.949544 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -72.844 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -777.269891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.269891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.861747 (E_RNA) where: Base-Base interactions energy: -541.745 where: short stacking energy: -229.446 Base-Backbone interact. energy: -0.501 local terms energy: -242.615738 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -79.530 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -774.919092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.919092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.829070 (E_RNA) where: Base-Base interactions energy: -536.492 where: short stacking energy: -209.033 Base-Backbone interact. energy: -1.294 local terms energy: -238.043537 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -69.838 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -709.150616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.150616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.297450 (E_RNA) where: Base-Base interactions energy: -504.317 where: short stacking energy: -224.382 Base-Backbone interact. energy: -0.550 local terms energy: -209.430621 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -71.526 Dist. restrs. and SS energy: 5.147 (S_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: 295 Temperature: 1.300000 Total energy: -616.805090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.805090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.614838 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -191.756 Base-Backbone interact. energy: -0.168 local terms energy: -199.485136 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -621.426175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.426175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.680437 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -183.893 Base-Backbone interact. energy: -0.190 local terms energy: -209.659699 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -900.673138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.673138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.177517 (E_RNA) where: Base-Base interactions energy: -614.400 where: short stacking energy: -263.740 Base-Backbone interact. energy: -0.080 local terms energy: -293.697980 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -85.371 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -878.506277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.506277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.524104 (E_RNA) where: Base-Base interactions energy: -600.601 where: short stacking energy: -249.879 Base-Backbone interact. energy: -0.102 local terms energy: -284.821851 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -83.035 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -850.238553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.238553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.337885 (E_RNA) where: Base-Base interactions energy: -594.563 where: short stacking energy: -263.150 Base-Backbone interact. energy: 0.120 local terms energy: -262.894361 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -60.970 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -74.976 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -838.645193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.645193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.769640 (E_RNA) where: Base-Base interactions energy: -579.278 where: short stacking energy: -260.798 Base-Backbone interact. energy: -0.462 local terms energy: -267.029040 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -78.107 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -779.148514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.148514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.953721 (E_RNA) where: Base-Base interactions energy: -537.388 where: short stacking energy: -241.115 Base-Backbone interact. energy: -0.195 local terms energy: -248.370908 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -71.792 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -755.042666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.042666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.712558 (E_RNA) where: Base-Base interactions energy: -528.318 where: short stacking energy: -222.245 Base-Backbone interact. energy: -0.225 local terms energy: -234.169777 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -69.663 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -772.288590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.288590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.549943 (E_RNA) where: Base-Base interactions energy: -544.487 where: short stacking energy: -223.749 Base-Backbone interact. energy: -0.912 local terms energy: -228.150682 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -73.080 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -705.994168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.994168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.440630 (E_RNA) where: Base-Base interactions energy: -486.148 where: short stacking energy: -215.957 Base-Backbone interact. energy: -0.913 local terms energy: -225.378979 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -71.284 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -682.719338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.719338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.348171 (E_RNA) where: Base-Base interactions energy: -469.705 where: short stacking energy: -192.485 Base-Backbone interact. energy: -1.353 local terms energy: -220.290205 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -57.384 Dist. restrs. and SS energy: 8.629 (S_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: 296 Temperature: 1.350000 Total energy: -613.384495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.384495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.836820 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -177.064 Base-Backbone interact. energy: -0.760 local terms energy: -201.634899 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -895.972966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.972966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.082772 (E_RNA) where: Base-Base interactions energy: -610.830 where: short stacking energy: -272.149 Base-Backbone interact. energy: -0.772 local terms energy: -291.481492 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -90.157 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -872.496132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.496132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.428065 (E_RNA) where: Base-Base interactions energy: -603.196 where: short stacking energy: -246.511 Base-Backbone interact. energy: -0.174 local terms energy: -276.057971 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -81.283 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -848.132398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.132398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.688861 (E_RNA) where: Base-Base interactions energy: -597.394 where: short stacking energy: -258.878 Base-Backbone interact. energy: -0.210 local terms energy: -258.085558 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -83.499 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -832.999346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.999346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.532053 (E_RNA) where: Base-Base interactions energy: -589.448 where: short stacking energy: -258.696 Base-Backbone interact. energy: -0.185 local terms energy: -249.898477 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -759.949071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.949071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.824029 (E_RNA) where: Base-Base interactions energy: -523.475 where: short stacking energy: -241.725 Base-Backbone interact. energy: -0.465 local terms energy: -242.883880 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -66.559 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -784.445052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.445052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.323453 (E_RNA) where: Base-Base interactions energy: -546.755 where: short stacking energy: -225.118 Base-Backbone interact. energy: -1.016 local terms energy: -244.552311 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -746.922981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.922981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.096622 (E_RNA) where: Base-Base interactions energy: -498.528 where: short stacking energy: -221.195 Base-Backbone interact. energy: -1.169 local terms energy: -248.400105 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -685.632422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.632422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.932598 (E_RNA) where: Base-Base interactions energy: -480.276 where: short stacking energy: -198.545 Base-Backbone interact. energy: 1.221 local terms energy: -214.877157 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -59.151 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -632.722641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.722641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.671744 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -186.425 Base-Backbone interact. energy: -0.423 local terms energy: -210.910801 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -619.482141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.482141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.600251 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -172.748 Base-Backbone interact. energy: -1.021 local terms energy: -206.022689 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -898.258626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.258626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.227141 (E_RNA) where: Base-Base interactions energy: -627.810 where: short stacking energy: -277.075 Base-Backbone interact. energy: -0.550 local terms energy: -277.867079 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -86.451 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -861.909631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.909631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.605080 (E_RNA) where: Base-Base interactions energy: -601.646 where: short stacking energy: -258.687 Base-Backbone interact. energy: -0.194 local terms energy: -267.764763 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -75.504 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -863.065659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.065659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.852243 (E_RNA) where: Base-Base interactions energy: -596.588 where: short stacking energy: -262.235 Base-Backbone interact. energy: -0.549 local terms energy: -272.715217 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -84.386 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -826.259382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.259382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.832735 (E_RNA) where: Base-Base interactions energy: -563.937 where: short stacking energy: -237.064 Base-Backbone interact. energy: -2.046 local terms energy: -267.849724 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -80.793 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -790.702209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.702209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.245733 (E_RNA) where: Base-Base interactions energy: -539.903 where: short stacking energy: -228.047 Base-Backbone interact. energy: -0.491 local terms energy: -257.852044 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -746.292496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.292496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.771511 (E_RNA) where: Base-Base interactions energy: -511.984 where: short stacking energy: -222.572 Base-Backbone interact. energy: -1.818 local terms energy: -240.969328 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -733.189498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.189498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.633561 (E_RNA) where: Base-Base interactions energy: -517.073 where: short stacking energy: -230.015 Base-Backbone interact. energy: 2.031 local terms energy: -224.591333 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -71.669 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -718.233713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.233713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.045689 (E_RNA) where: Base-Base interactions energy: -484.267 where: short stacking energy: -210.531 Base-Backbone interact. energy: -0.577 local terms energy: -237.201108 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -671.806486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.806486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.531056 (E_RNA) where: Base-Base interactions energy: -473.085 where: short stacking energy: -199.794 Base-Backbone interact. energy: -0.958 local terms energy: -204.487768 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -591.199713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.199713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416647 (E_RNA) where: Base-Base interactions energy: -404.300 where: short stacking energy: -160.462 Base-Backbone interact. energy: 1.071 local terms energy: -192.187135 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -897.017943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.017943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.068188 (E_RNA) where: Base-Base interactions energy: -636.728 where: short stacking energy: -266.537 Base-Backbone interact. energy: -0.272 local terms energy: -269.067898 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -82.325 Dist. restrs. and SS energy: 9.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -873.563475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.563475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.700139 (E_RNA) where: Base-Base interactions energy: -612.406 where: short stacking energy: -251.125 Base-Backbone interact. energy: -0.362 local terms energy: -267.931680 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -79.736 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -870.969064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.969064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.670345 (E_RNA) where: Base-Base interactions energy: -607.087 where: short stacking energy: -265.985 Base-Backbone interact. energy: -0.794 local terms energy: -269.788974 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -82.786 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -839.004594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.004594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.335801 (E_RNA) where: Base-Base interactions energy: -588.777 where: short stacking energy: -251.738 Base-Backbone interact. energy: 1.680 local terms energy: -259.238372 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -83.086 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -752.865412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.865412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.256098 (E_RNA) where: Base-Base interactions energy: -511.523 where: short stacking energy: -208.787 Base-Backbone interact. energy: 0.907 local terms energy: -249.639839 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -65.877 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -727.413777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.413777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.340062 (E_RNA) where: Base-Base interactions energy: -498.921 where: short stacking energy: -223.050 Base-Backbone interact. energy: -0.130 local terms energy: -234.289599 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -64.484 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -725.892472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.892472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.307248 (E_RNA) where: Base-Base interactions energy: -510.941 where: short stacking energy: -196.959 Base-Backbone interact. energy: 1.561 local terms energy: -224.927202 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -60.995 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -688.760913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.760913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.800829 (E_RNA) where: Base-Base interactions energy: -466.981 where: short stacking energy: -211.981 Base-Backbone interact. energy: 0.534 local terms energy: -224.354612 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -658.953618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.953618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.456988 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -186.070 Base-Backbone interact. energy: -0.377 local terms energy: -223.171398 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -644.285032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.285032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.565662 (E_RNA) where: Base-Base interactions energy: -452.298 where: short stacking energy: -196.279 Base-Backbone interact. energy: -0.356 local terms energy: -196.911362 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -886.379102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.379102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.735917 (E_RNA) where: Base-Base interactions energy: -623.590 where: short stacking energy: -255.794 Base-Backbone interact. energy: -0.312 local terms energy: -271.833960 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -83.172 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -879.711188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.711188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.986478 (E_RNA) where: Base-Base interactions energy: -608.831 where: short stacking energy: -261.012 Base-Backbone interact. energy: 0.648 local terms energy: -279.803884 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -80.496 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -865.065769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.065769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.621750 (E_RNA) where: Base-Base interactions energy: -606.041 where: short stacking energy: -267.779 Base-Backbone interact. energy: -0.175 local terms energy: -266.406209 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -83.429 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -838.142569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.142569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.888112 (E_RNA) where: Base-Base interactions energy: -589.662 where: short stacking energy: -271.743 Base-Backbone interact. energy: -0.035 local terms energy: -256.190179 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -84.735 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -739.711167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.711167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.794588 (E_RNA) where: Base-Base interactions energy: -503.473 where: short stacking energy: -225.477 Base-Backbone interact. energy: 0.626 local terms energy: -245.947576 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: 9.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -745.891929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.891929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.531614 (E_RNA) where: Base-Base interactions energy: -511.072 where: short stacking energy: -220.529 Base-Backbone interact. energy: -0.225 local terms energy: -241.234389 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -71.713 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -723.258854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.258854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.607239 (E_RNA) where: Base-Base interactions energy: -516.438 where: short stacking energy: -205.827 Base-Backbone interact. energy: -0.345 local terms energy: -217.823772 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 11.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -692.508299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.508299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.652990 (E_RNA) where: Base-Base interactions energy: -482.836 where: short stacking energy: -213.539 Base-Backbone interact. energy: -0.844 local terms energy: -210.972892 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -61.551 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -669.442842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.442842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.440838 (E_RNA) where: Base-Base interactions energy: -462.328 where: short stacking energy: -191.523 Base-Backbone interact. energy: -0.941 local terms energy: -212.171337 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -53.121 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -627.051679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.051679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.550477 (E_RNA) where: Base-Base interactions energy: -414.212 where: short stacking energy: -173.498 Base-Backbone interact. energy: 0.602 local terms energy: -214.940468 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -886.145652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.145652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.986705 (E_RNA) where: Base-Base interactions energy: -606.589 where: short stacking energy: -250.828 Base-Backbone interact. energy: -0.305 local terms energy: -289.092013 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -76.851 Dist. restrs. and SS energy: 9.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -893.469246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.469246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.508570 (E_RNA) where: Base-Base interactions energy: -617.561 where: short stacking energy: -270.444 Base-Backbone interact. energy: -0.252 local terms energy: -283.695844 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -86.273 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -856.995901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.995901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.657612 (E_RNA) where: Base-Base interactions energy: -598.505 where: short stacking energy: -250.163 Base-Backbone interact. energy: -0.320 local terms energy: -264.832562 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -82.885 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -857.138826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.138826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.988329 (E_RNA) where: Base-Base interactions energy: -590.510 where: short stacking energy: -256.204 Base-Backbone interact. energy: -0.299 local terms energy: -273.179340 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -84.962 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -754.957652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.957652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.942044 (E_RNA) where: Base-Base interactions energy: -510.695 where: short stacking energy: -230.546 Base-Backbone interact. energy: -0.886 local terms energy: -251.361161 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -76.874 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -733.814294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.814294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.766622 (E_RNA) where: Base-Base interactions energy: -519.291 where: short stacking energy: -212.603 Base-Backbone interact. energy: -1.867 local terms energy: -219.608868 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -62.260 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -747.924572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.924572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.868730 (E_RNA) where: Base-Base interactions energy: -512.417 where: short stacking energy: -229.760 Base-Backbone interact. energy: -0.628 local terms energy: -241.823273 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -67.939 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -689.246144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.246144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.342801 (E_RNA) where: Base-Base interactions energy: -481.121 where: short stacking energy: -204.413 Base-Backbone interact. energy: -0.465 local terms energy: -209.756878 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -675.199522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.199522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.378404 (E_RNA) where: Base-Base interactions energy: -469.558 where: short stacking energy: -199.939 Base-Backbone interact. energy: -0.296 local terms energy: -207.525116 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -59.192 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -608.646584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.646584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.972901 (E_RNA) where: Base-Base interactions energy: -414.314 where: short stacking energy: -176.571 Base-Backbone interact. energy: -0.538 local terms energy: -198.120891 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 4.326 (S_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: 302 Temperature: 0.900000 Total energy: -891.862026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.862026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.697873 (E_RNA) where: Base-Base interactions energy: -614.248 where: short stacking energy: -281.526 Base-Backbone interact. energy: -0.203 local terms energy: -285.247548 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -60.112 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -89.712 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -859.880185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.880185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.136633 (E_RNA) where: Base-Base interactions energy: -603.645 where: short stacking energy: -250.179 Base-Backbone interact. energy: 0.143 local terms energy: -264.634473 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -76.227 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -868.291488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.291488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.283476 (E_RNA) where: Base-Base interactions energy: -603.609 where: short stacking energy: -269.620 Base-Backbone interact. energy: -0.171 local terms energy: -272.503272 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -79.512 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -848.785409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.785409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.152538 (E_RNA) where: Base-Base interactions energy: -581.656 where: short stacking energy: -238.710 Base-Backbone interact. energy: -0.640 local terms energy: -272.856891 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -75.977 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -757.701080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.701080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.768759 (E_RNA) where: Base-Base interactions energy: -517.987 where: short stacking energy: -228.195 Base-Backbone interact. energy: -0.156 local terms energy: -246.626189 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -75.844 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -748.401256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.401256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.007327 (E_RNA) where: Base-Base interactions energy: -522.291 where: short stacking energy: -220.006 Base-Backbone interact. energy: -1.881 local terms energy: -232.834516 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -751.166532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.166532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.291330 (E_RNA) where: Base-Base interactions energy: -524.534 where: short stacking energy: -236.940 Base-Backbone interact. energy: 2.264 local terms energy: -236.021392 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -67.314 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -679.155096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.155096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.798932 (E_RNA) where: Base-Base interactions energy: -484.351 where: short stacking energy: -193.642 Base-Backbone interact. energy: -1.105 local terms energy: -195.342776 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -634.432231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.432231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.801714 (E_RNA) where: Base-Base interactions energy: -438.526 where: short stacking energy: -190.269 Base-Backbone interact. energy: -0.459 local terms energy: -197.816079 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -626.529478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.529478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.641963 (E_RNA) where: Base-Base interactions energy: -436.837 where: short stacking energy: -180.021 Base-Backbone interact. energy: -0.322 local terms energy: -195.483295 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -897.686018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.686018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.313606 (E_RNA) where: Base-Base interactions energy: -621.366 where: short stacking energy: -275.317 Base-Backbone interact. energy: -0.703 local terms energy: -283.244427 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -84.907 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -859.421168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.421168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.922522 (E_RNA) where: Base-Base interactions energy: -592.110 where: short stacking energy: -251.168 Base-Backbone interact. energy: -0.276 local terms energy: -275.535955 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -853.304802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.304802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.837153 (E_RNA) where: Base-Base interactions energy: -584.625 where: short stacking energy: -250.812 Base-Backbone interact. energy: -0.010 local terms energy: -276.201702 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -78.024 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -832.653012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.653012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.121782 (E_RNA) where: Base-Base interactions energy: -581.444 where: short stacking energy: -259.880 Base-Backbone interact. energy: -0.722 local terms energy: -257.956318 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -79.595 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -760.461396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.461396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.807160 (E_RNA) where: Base-Base interactions energy: -519.264 where: short stacking energy: -240.914 Base-Backbone interact. energy: -0.928 local terms energy: -246.614701 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -66.684 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -801.735514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.735514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.875502 (E_RNA) where: Base-Base interactions energy: -549.596 where: short stacking energy: -252.289 Base-Backbone interact. energy: 0.946 local terms energy: -261.224865 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -79.862 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -718.607920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.607920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.596866 (E_RNA) where: Base-Base interactions energy: -494.665 where: short stacking energy: -214.714 Base-Backbone interact. energy: -1.808 local terms energy: -227.124768 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -680.106247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.106247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.630706 (E_RNA) where: Base-Base interactions energy: -477.846 where: short stacking energy: -199.746 Base-Backbone interact. energy: -0.239 local terms energy: -204.546019 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -64.476 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -639.474494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.474494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.533047 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -175.490 Base-Backbone interact. energy: -0.726 local terms energy: -216.431097 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -621.585016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.585016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.946036 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -192.823 Base-Backbone interact. energy: 1.478 local terms energy: -204.308985 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -885.899918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.899918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.221741 (E_RNA) where: Base-Base interactions energy: -614.835 where: short stacking energy: -263.613 Base-Backbone interact. energy: -1.200 local terms energy: -279.186298 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -78.964 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -879.019420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.019420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.934472 (E_RNA) where: Base-Base interactions energy: -611.326 where: short stacking energy: -262.379 Base-Backbone interact. energy: -0.102 local terms energy: -274.507089 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -85.853 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -863.077596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.077596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.089400 (E_RNA) where: Base-Base interactions energy: -594.017 where: short stacking energy: -256.575 Base-Backbone interact. energy: -0.378 local terms energy: -275.693855 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -840.449815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.449815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.034281 (E_RNA) where: Base-Base interactions energy: -586.247 where: short stacking energy: -255.861 Base-Backbone interact. energy: -0.052 local terms energy: -260.734900 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -79.807 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -771.749084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.749084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.145961 (E_RNA) where: Base-Base interactions energy: -522.780 where: short stacking energy: -237.944 Base-Backbone interact. energy: -0.655 local terms energy: -256.711048 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -81.743 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -762.779565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.779565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.211106 (E_RNA) where: Base-Base interactions energy: -515.979 where: short stacking energy: -238.439 Base-Backbone interact. energy: -0.221 local terms energy: -254.011023 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -75.640 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -764.944738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.944738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.359292 (E_RNA) where: Base-Base interactions energy: -544.314 where: short stacking energy: -230.587 Base-Backbone interact. energy: -0.455 local terms energy: -227.590140 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -70.531 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -651.815347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.815347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.651347 (E_RNA) where: Base-Base interactions energy: -440.575 where: short stacking energy: -187.680 Base-Backbone interact. energy: 0.249 local terms energy: -214.325360 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -637.826375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.826375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.944120 (E_RNA) where: Base-Base interactions energy: -450.760 where: short stacking energy: -201.476 Base-Backbone interact. energy: 5.580 local terms energy: -198.764900 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -617.563375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.563375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.912755 (E_RNA) where: Base-Base interactions energy: -413.150 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.693 local terms energy: -206.070344 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -882.034209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.034209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.874278 (E_RNA) where: Base-Base interactions energy: -618.435 where: short stacking energy: -265.341 Base-Backbone interact. energy: -0.150 local terms energy: -270.289550 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -83.649 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -876.828641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.828641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.121318 (E_RNA) where: Base-Base interactions energy: -602.821 where: short stacking energy: -265.076 Base-Backbone interact. energy: -0.848 local terms energy: -280.451720 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -60.526 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -84.263 Dist. restrs. and SS energy: 7.293 (S_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: 305 Temperature: 1.000000 Total energy: -859.590446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.590446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.298623 (E_RNA) where: Base-Base interactions energy: -602.177 where: short stacking energy: -258.606 Base-Backbone interact. energy: -0.189 local terms energy: -264.932272 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -84.664 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -829.504997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.504997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.917430 (E_RNA) where: Base-Base interactions energy: -573.055 where: short stacking energy: -248.303 Base-Backbone interact. energy: -1.006 local terms energy: -262.856945 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -84.455 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -767.436262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.436262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.040632 (E_RNA) where: Base-Base interactions energy: -529.992 where: short stacking energy: -224.699 Base-Backbone interact. energy: 0.355 local terms energy: -245.403153 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -752.827691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.827691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.883703 (E_RNA) where: Base-Base interactions energy: -516.221 where: short stacking energy: -229.065 Base-Backbone interact. energy: -0.118 local terms energy: -245.544300 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -73.474 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -717.152970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.152970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.100221 (E_RNA) where: Base-Base interactions energy: -495.266 where: short stacking energy: -204.705 Base-Backbone interact. energy: -0.364 local terms energy: -228.470192 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -68.251 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -665.547842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.547842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.176327 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -191.954 Base-Backbone interact. energy: -0.520 local terms energy: -224.454442 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -63.114 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -645.486167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.486167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.512847 (E_RNA) where: Base-Base interactions energy: -461.618 where: short stacking energy: -191.550 Base-Backbone interact. energy: -0.002 local terms energy: -188.892323 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -623.848907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.848907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.786146 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.942 local terms energy: -192.892242 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -898.043229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.043229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.350366 (E_RNA) where: Base-Base interactions energy: -623.629 where: short stacking energy: -273.444 Base-Backbone interact. energy: -0.129 local terms energy: -281.591986 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -86.686 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -867.220186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.220186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.076896 (E_RNA) where: Base-Base interactions energy: -611.313 where: short stacking energy: -259.180 Base-Backbone interact. energy: 0.074 local terms energy: -263.838147 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -76.184 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -849.014704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.014704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.274078 (E_RNA) where: Base-Base interactions energy: -584.034 where: short stacking energy: -251.362 Base-Backbone interact. energy: -0.012 local terms energy: -272.228224 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -81.731 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -829.350299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.350299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.130154 (E_RNA) where: Base-Base interactions energy: -578.496 where: short stacking energy: -235.977 Base-Backbone interact. energy: -0.068 local terms energy: -257.565991 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -73.451 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -780.873809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.873809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.592098 (E_RNA) where: Base-Base interactions energy: -533.217 where: short stacking energy: -247.352 Base-Backbone interact. energy: -0.202 local terms energy: -252.172881 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -819.970164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.970164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.487587 (E_RNA) where: Base-Base interactions energy: -580.979 where: short stacking energy: -233.806 Base-Backbone interact. energy: 1.609 local terms energy: -248.118012 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -64.735 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -698.256857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.256857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.785568 (E_RNA) where: Base-Base interactions energy: -468.728 where: short stacking energy: -188.719 Base-Backbone interact. energy: 0.468 local terms energy: -231.524603 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -61.366 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -704.716661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.716661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.191045 (E_RNA) where: Base-Base interactions energy: -487.821 where: short stacking energy: -222.422 Base-Backbone interact. energy: -0.183 local terms energy: -223.187139 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -63.108 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -639.774891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.774891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.417707 (E_RNA) where: Base-Base interactions energy: -442.902 where: short stacking energy: -193.201 Base-Backbone interact. energy: -0.599 local terms energy: -199.915904 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 3.643 (S_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: 306 Temperature: 1.350000 Total energy: -659.275643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.275643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.661447 (E_RNA) where: Base-Base interactions energy: -440.793 where: short stacking energy: -207.171 Base-Backbone interact. energy: -0.469 local terms energy: -224.398922 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -60.527 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -888.043743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.043743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.276732 (E_RNA) where: Base-Base interactions energy: -617.994 where: short stacking energy: -256.577 Base-Backbone interact. energy: -0.242 local terms energy: -277.040572 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -79.614 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -885.624827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.624827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.010552 (E_RNA) where: Base-Base interactions energy: -619.945 where: short stacking energy: -276.250 Base-Backbone interact. energy: -0.328 local terms energy: -272.738151 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -85.061 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. 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: -840.706818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.706818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.774571 (E_RNA) where: Base-Base interactions energy: -583.528 where: short stacking energy: -246.128 Base-Backbone interact. energy: -0.750 local terms energy: -264.496565 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -79.810 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -841.913172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.913172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.582409 (E_RNA) where: Base-Base interactions energy: -574.888 where: short stacking energy: -256.367 Base-Backbone interact. energy: -0.090 local terms energy: -274.604965 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -88.436 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -758.058720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.058720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.580293 (E_RNA) where: Base-Base interactions energy: -503.373 where: short stacking energy: -230.584 Base-Backbone interact. energy: -0.706 local terms energy: -259.501590 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -73.155 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -722.746093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.746093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.916875 (E_RNA) where: Base-Base interactions energy: -493.283 where: short stacking energy: -227.364 Base-Backbone interact. energy: -0.502 local terms energy: -231.132146 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -68.262 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -726.554214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.554214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.623928 (E_RNA) where: Base-Base interactions energy: -499.614 where: short stacking energy: -205.542 Base-Backbone interact. energy: -0.075 local terms energy: -232.935120 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -73.075 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -667.544078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.544078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.611664 (E_RNA) where: Base-Base interactions energy: -456.118 where: short stacking energy: -191.745 Base-Backbone interact. energy: -0.239 local terms energy: -213.255064 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -60.939 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -659.519012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.519012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.677016 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -187.288 Base-Backbone interact. energy: -0.686 local terms energy: -228.926274 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -58.094 Dist. restrs. and SS energy: 11.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -602.391903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.031997 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -163.826 Base-Backbone interact. energy: -1.023 local terms energy: -197.675712 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -897.574955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.574955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.910133 (E_RNA) where: Base-Base interactions energy: -618.536 where: short stacking energy: -268.884 Base-Backbone interact. energy: 1.583 local terms energy: -286.957353 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -82.468 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -879.161428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.161428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.034220 (E_RNA) where: Base-Base interactions energy: -628.374 where: short stacking energy: -262.608 Base-Backbone interact. energy: -0.694 local terms energy: -256.966069 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -84.457 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -858.089239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.089239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.808217 (E_RNA) where: Base-Base interactions energy: -589.976 where: short stacking energy: -248.343 Base-Backbone interact. energy: -0.116 local terms energy: -275.716020 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -84.696 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -841.579289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.579289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.963308 (E_RNA) where: Base-Base interactions energy: -579.277 where: short stacking energy: -257.245 Base-Backbone interact. energy: -0.014 local terms energy: -268.672066 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -80.769 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -733.994433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.994433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.055284 (E_RNA) where: Base-Base interactions energy: -493.635 where: short stacking energy: -227.140 Base-Backbone interact. energy: 0.522 local terms energy: -241.941844 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -767.809471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.809471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.529039 (E_RNA) where: Base-Base interactions energy: -542.178 where: short stacking energy: -239.831 Base-Backbone interact. energy: -0.810 local terms energy: -232.541188 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -723.923090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.923090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.816531 (E_RNA) where: Base-Base interactions energy: -489.065 where: short stacking energy: -209.833 Base-Backbone interact. energy: -1.284 local terms energy: -234.467738 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -648.320284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.320284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.507180 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -189.808 Base-Backbone interact. energy: 1.595 local terms energy: -215.688345 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -669.357202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.357202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.937571 (E_RNA) where: Base-Base interactions energy: -457.600 where: short stacking energy: -199.997 Base-Backbone interact. energy: -1.229 local terms energy: -216.108878 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -58.910 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -570.584614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.012337 (E_RNA) where: Base-Base interactions energy: -387.777 where: short stacking energy: -148.496 Base-Backbone interact. energy: 1.927 local terms energy: -191.162411 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -898.651628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.651628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.032308 (E_RNA) where: Base-Base interactions energy: -612.432 where: short stacking energy: -273.014 Base-Backbone interact. energy: -0.814 local terms energy: -291.786188 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -84.261 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -887.964985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.964985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.061202 (E_RNA) where: Base-Base interactions energy: -613.948 where: short stacking energy: -278.418 Base-Backbone interact. energy: -0.560 local terms energy: -280.553136 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -87.767 Dist. restrs. and SS energy: 7.096 (S_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: 309 Temperature: 1.000000 Total energy: -867.529038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.529038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.155852 (E_RNA) where: Base-Base interactions energy: -601.477 where: short stacking energy: -257.350 Base-Backbone interact. energy: 1.535 local terms energy: -275.213410 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -85.275 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -822.720226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.720226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.263119 (E_RNA) where: Base-Base interactions energy: -567.136 where: short stacking energy: -247.274 Base-Backbone interact. energy: -0.256 local terms energy: -261.871941 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -73.868 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -785.179248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.179248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.374998 (E_RNA) where: Base-Base interactions energy: -529.028 where: short stacking energy: -233.749 Base-Backbone interact. energy: -1.501 local terms energy: -255.845892 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -740.951198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.951198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.104354 (E_RNA) where: Base-Base interactions energy: -511.112 where: short stacking energy: -204.857 Base-Backbone interact. energy: -0.349 local terms energy: -237.643528 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -64.882 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -688.442651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.442651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.926730 (E_RNA) where: Base-Base interactions energy: -464.163 where: short stacking energy: -189.196 Base-Backbone interact. energy: -1.398 local terms energy: -225.365392 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -725.397504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.397504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.997974 (E_RNA) where: Base-Base interactions energy: -484.640 where: short stacking energy: -223.333 Base-Backbone interact. energy: 0.145 local terms energy: -246.502635 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -70.372 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -644.699853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.699853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.165318 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -178.740 Base-Backbone interact. energy: 0.645 local terms energy: -208.612053 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -602.218406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.218406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.082126 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -167.459 Base-Backbone interact. energy: 0.381 local terms energy: -184.803476 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -907.831014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.831014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.941775 (E_RNA) where: Base-Base interactions energy: -627.223 where: short stacking energy: -266.547 Base-Backbone interact. energy: -0.929 local terms energy: -286.789778 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -866.320544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.320544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.781623 (E_RNA) where: Base-Base interactions energy: -605.709 where: short stacking energy: -255.953 Base-Backbone interact. energy: -0.767 local terms energy: -267.305251 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -73.340 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -835.710638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.710638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.813256 (E_RNA) where: Base-Base interactions energy: -581.641 where: short stacking energy: -261.477 Base-Backbone interact. energy: -0.114 local terms energy: -262.057319 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: 8.103 (S_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: 310 Temperature: 1.050000 Total energy: -818.172546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.172546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.321407 (E_RNA) where: Base-Base interactions energy: -583.782 where: short stacking energy: -233.588 Base-Backbone interact. energy: -0.569 local terms energy: -241.970245 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -762.899400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.899400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.471024 (E_RNA) where: Base-Base interactions energy: -520.773 where: short stacking energy: -221.003 Base-Backbone interact. energy: 0.312 local terms energy: -243.009873 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -66.431 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -760.221155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.221155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.508753 (E_RNA) where: Base-Base interactions energy: -538.187 where: short stacking energy: -214.002 Base-Backbone interact. energy: -1.097 local terms energy: -228.225213 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -66.371 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -716.434176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.434176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.758285 (E_RNA) where: Base-Base interactions energy: -495.131 where: short stacking energy: -184.354 Base-Backbone interact. energy: -0.674 local terms energy: -223.953480 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -707.053125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.053125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.559744 (E_RNA) where: Base-Base interactions energy: -483.301 where: short stacking energy: -205.451 Base-Backbone interact. energy: 0.432 local terms energy: -230.691432 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -662.946698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.946698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.709824 (E_RNA) where: Base-Base interactions energy: -443.781 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.313 local terms energy: -225.616354 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -56.712 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -601.004331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.004331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.625451 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.718 local terms energy: -204.218046 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -925.512884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.512884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.736713 (E_RNA) where: Base-Base interactions energy: -635.260 where: short stacking energy: -264.783 Base-Backbone interact. energy: -0.355 local terms energy: -297.122120 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -63.336 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -87.871 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -863.431539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.431539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.559772 (E_RNA) where: Base-Base interactions energy: -605.215 where: short stacking energy: -259.475 Base-Backbone interact. energy: -0.194 local terms energy: -265.150695 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -79.773 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -866.322776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.322776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.369358 (E_RNA) where: Base-Base interactions energy: -593.798 where: short stacking energy: -273.334 Base-Backbone interact. energy: -0.089 local terms energy: -279.482903 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: 7.047 (S_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: 311 Temperature: 1.050000 Total energy: -819.056531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.056531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.895732 (E_RNA) where: Base-Base interactions energy: -567.430 where: short stacking energy: -229.555 Base-Backbone interact. energy: -0.774 local terms energy: -259.692209 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -804.229085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.229085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.121285 (E_RNA) where: Base-Base interactions energy: -541.662 where: short stacking energy: -221.337 Base-Backbone interact. energy: 1.349 local terms energy: -264.808683 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -69.098 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -776.418181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.418181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.008728 (E_RNA) where: Base-Base interactions energy: -541.529 where: short stacking energy: -226.363 Base-Backbone interact. energy: -0.865 local terms energy: -242.614697 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -71.507 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -708.453081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.453081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.239589 (E_RNA) where: Base-Base interactions energy: -497.749 where: short stacking energy: -206.554 Base-Backbone interact. energy: -0.419 local terms energy: -218.071387 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -692.773933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.773933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.306601 (E_RNA) where: Base-Base interactions energy: -477.564 where: short stacking energy: -202.105 Base-Backbone interact. energy: -0.048 local terms energy: -223.695317 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -60.216 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -674.709039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.709039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.959637 (E_RNA) where: Base-Base interactions energy: -473.583 where: short stacking energy: -194.578 Base-Backbone interact. energy: -0.422 local terms energy: -205.954221 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -64.902 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -647.804971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.804971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.745585 (E_RNA) where: Base-Base interactions energy: -457.458 where: short stacking energy: -171.107 Base-Backbone interact. energy: 2.654 local terms energy: -199.941655 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -908.340415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.340415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.381343 (E_RNA) where: Base-Base interactions energy: -636.028 where: short stacking energy: -264.841 Base-Backbone interact. energy: -0.567 local terms energy: -277.786989 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -83.488 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -858.965810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.965810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.137498 (E_RNA) where: Base-Base interactions energy: -604.197 where: short stacking energy: -252.511 Base-Backbone interact. energy: -1.624 local terms energy: -259.317053 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -73.564 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -877.783230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.783230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.492092 (E_RNA) where: Base-Base interactions energy: -612.555 where: short stacking energy: -267.812 Base-Backbone interact. energy: 0.116 local terms energy: -272.053364 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -87.466 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -834.663543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.663543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.603771 (E_RNA) where: Base-Base interactions energy: -586.334 where: short stacking energy: -251.709 Base-Backbone interact. energy: -0.189 local terms energy: -256.081327 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -73.796 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -774.447943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.447943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.319469 (E_RNA) where: Base-Base interactions energy: -524.166 where: short stacking energy: -213.292 Base-Backbone interact. energy: -0.799 local terms energy: -250.355212 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -70.792 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -747.745142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.745142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.843862 (E_RNA) where: Base-Base interactions energy: -527.352 where: short stacking energy: -210.696 Base-Backbone interact. energy: 1.813 local terms energy: -230.305013 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 8.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -712.148969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.148969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.463562 (E_RNA) where: Base-Base interactions energy: -503.829 where: short stacking energy: -214.300 Base-Backbone interact. energy: -1.034 local terms energy: -214.600603 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -703.203135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.203135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.013703 (E_RNA) where: Base-Base interactions energy: -499.335 where: short stacking energy: -207.982 Base-Backbone interact. energy: -0.812 local terms energy: -207.867323 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -655.628154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.628154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.402736 (E_RNA) where: Base-Base interactions energy: -459.778 where: short stacking energy: -193.888 Base-Backbone interact. energy: 0.420 local terms energy: -202.044987 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -676.156212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.156212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.252481 (E_RNA) where: Base-Base interactions energy: -476.874 where: short stacking energy: -198.174 Base-Backbone interact. energy: 1.739 local terms energy: -208.116546 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 7.096 (S_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: 313 Temperature: 0.900000 Total energy: -913.213316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.213316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.595649 (E_RNA) where: Base-Base interactions energy: -626.928 where: short stacking energy: -267.915 Base-Backbone interact. energy: -0.482 local terms energy: -293.185171 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -86.383 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -860.438560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.438560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.382532 (E_RNA) where: Base-Base interactions energy: -596.418 where: short stacking energy: -250.804 Base-Backbone interact. energy: -0.315 local terms energy: -271.649093 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -73.699 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -866.045060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.045060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.297336 (E_RNA) where: Base-Base interactions energy: -591.542 where: short stacking energy: -267.332 Base-Backbone interact. energy: -0.020 local terms energy: -281.735639 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -86.178 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -780.650913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.650913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.685889 (E_RNA) where: Base-Base interactions energy: -526.188 where: short stacking energy: -233.084 Base-Backbone interact. energy: -0.547 local terms energy: -254.950952 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -66.880 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -795.789924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.789924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.669756 (E_RNA) where: Base-Base interactions energy: -553.302 where: short stacking energy: -232.475 Base-Backbone interact. energy: -0.752 local terms energy: -250.616298 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -70.745 Dist. restrs. and SS energy: 8.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -756.221141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.221141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.693405 (E_RNA) where: Base-Base interactions energy: -524.766 where: short stacking energy: -223.776 Base-Backbone interact. energy: -0.466 local terms energy: -237.462172 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -77.031 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -754.422175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.422175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.777343 (E_RNA) where: Base-Base interactions energy: -533.537 where: short stacking energy: -227.671 Base-Backbone interact. energy: -0.558 local terms energy: -227.682624 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -704.899320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.899320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.540606 (E_RNA) where: Base-Base interactions energy: -486.744 where: short stacking energy: -213.477 Base-Backbone interact. energy: -0.471 local terms energy: -225.326194 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -72.363 Dist. restrs. and SS energy: 7.641 (S_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: 313 Temperature: 1.300000 Total energy: -685.333031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.333031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.521063 (E_RNA) where: Base-Base interactions energy: -493.523 where: short stacking energy: -203.289 Base-Backbone interact. energy: -0.414 local terms energy: -197.583660 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -55.784 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -646.633311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.633311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.305515 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.558 local terms energy: -209.194518 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -874.793647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.793647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.126960 (E_RNA) where: Base-Base interactions energy: -599.418 where: short stacking energy: -254.648 Base-Backbone interact. energy: -0.913 local terms energy: -281.795739 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -81.046 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -885.829586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.829586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.281475 (E_RNA) where: Base-Base interactions energy: -633.101 where: short stacking energy: -272.433 Base-Backbone interact. energy: 0.857 local terms energy: -261.037929 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -84.568 Dist. restrs. and SS energy: 7.452 (S_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: 314 Temperature: 1.000000 Total energy: -805.767927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.767927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.197437 (E_RNA) where: Base-Base interactions energy: -537.533 where: short stacking energy: -241.925 Base-Backbone interact. energy: -0.105 local terms energy: -269.559112 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -76.895 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -854.924298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.924298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.251323 (E_RNA) where: Base-Base interactions energy: -586.683 where: short stacking energy: -253.052 Base-Backbone interact. energy: -0.751 local terms energy: -273.816440 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -81.602 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -837.474615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.474615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.783131 (E_RNA) where: Base-Base interactions energy: -583.145 where: short stacking energy: -244.520 Base-Backbone interact. energy: -0.035 local terms energy: -261.602843 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -76.512 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -753.010360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.010360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.232861 (E_RNA) where: Base-Base interactions energy: -508.068 where: short stacking energy: -224.235 Base-Backbone interact. energy: -0.557 local terms energy: -251.608019 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -747.447459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.447459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.506611 (E_RNA) where: Base-Base interactions energy: -501.555 where: short stacking energy: -224.929 Base-Backbone interact. energy: -0.976 local terms energy: -251.974932 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -67.463 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -706.819058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.819058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.590236 (E_RNA) where: Base-Base interactions energy: -488.661 where: short stacking energy: -218.596 Base-Backbone interact. energy: 2.083 local terms energy: -226.012840 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -69.005 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -667.552277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.552277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.339483 (E_RNA) where: Base-Base interactions energy: -456.078 where: short stacking energy: -196.092 Base-Backbone interact. energy: 0.828 local terms energy: -215.089075 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -60.845 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -622.135150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.135150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.580984 (E_RNA) where: Base-Base interactions energy: -417.727 where: short stacking energy: -180.933 Base-Backbone interact. energy: 0.005 local terms energy: -211.859225 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -891.338556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.338556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.624149 (E_RNA) where: Base-Base interactions energy: -616.816 where: short stacking energy: -276.788 Base-Backbone interact. energy: -0.184 local terms energy: -280.623872 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -85.754 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -847.640256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.640256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.333984 (E_RNA) where: Base-Base interactions energy: -576.065 where: short stacking energy: -265.141 Base-Backbone interact. energy: -0.094 local terms energy: -272.175447 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -78.544 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -867.338466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.338466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.744950 (E_RNA) where: Base-Base interactions energy: -621.740 where: short stacking energy: -252.172 Base-Backbone interact. energy: 1.488 local terms energy: -253.493133 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -73.875 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -845.464139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.464139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.883621 (E_RNA) where: Base-Base interactions energy: -586.456 where: short stacking energy: -251.384 Base-Backbone interact. energy: -0.319 local terms energy: -265.107846 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -81.682 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -841.245391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.245391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.771064 (E_RNA) where: Base-Base interactions energy: -585.942 where: short stacking energy: -258.082 Base-Backbone interact. energy: -0.474 local terms energy: -262.354551 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -75.260 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -738.243277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.243277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.520490 (E_RNA) where: Base-Base interactions energy: -496.441 where: short stacking energy: -206.883 Base-Backbone interact. energy: -1.344 local terms energy: -247.735547 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -63.724 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -749.579171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.579171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.842150 (E_RNA) where: Base-Base interactions energy: -506.502 where: short stacking energy: -228.934 Base-Backbone interact. energy: -1.450 local terms energy: -248.890240 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -70.670 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -688.712094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.712094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.907748 (E_RNA) where: Base-Base interactions energy: -473.238 where: short stacking energy: -203.300 Base-Backbone interact. energy: -0.898 local terms energy: -220.772567 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -686.165417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.165417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.120450 (E_RNA) where: Base-Base interactions energy: -478.197 where: short stacking energy: -198.792 Base-Backbone interact. energy: -0.472 local terms energy: -212.450749 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -609.105135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.105135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.623120 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -177.935 Base-Backbone interact. energy: -1.145 local terms energy: -183.495291 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -896.056447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.056447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.726870 (E_RNA) where: Base-Base interactions energy: -621.227 where: short stacking energy: -269.065 Base-Backbone interact. energy: -0.499 local terms energy: -281.001015 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -88.061 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -850.985076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.985076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.813902 (E_RNA) where: Base-Base interactions energy: -578.817 where: short stacking energy: -264.165 Base-Backbone interact. energy: -0.131 local terms energy: -272.866250 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -85.210 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -852.998035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.998035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.563920 (E_RNA) where: Base-Base interactions energy: -596.179 where: short stacking energy: -257.855 Base-Backbone interact. energy: -1.105 local terms energy: -263.280113 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -77.336 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -832.145040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.145040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.904511 (E_RNA) where: Base-Base interactions energy: -591.592 where: short stacking energy: -252.009 Base-Backbone interact. energy: -0.141 local terms energy: -248.170786 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -75.415 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -838.701693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.701693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.432641 (E_RNA) where: Base-Base interactions energy: -569.819 where: short stacking energy: -236.146 Base-Backbone interact. energy: 1.164 local terms energy: -277.777482 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -78.702 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -737.115657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.115657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.420711 (E_RNA) where: Base-Base interactions energy: -496.704 where: short stacking energy: -198.129 Base-Backbone interact. energy: -0.448 local terms energy: -241.268765 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -737.195264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.195264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.035619 (E_RNA) where: Base-Base interactions energy: -510.930 where: short stacking energy: -214.485 Base-Backbone interact. energy: -0.757 local terms energy: -232.348956 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -736.413052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.413052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.898202 (E_RNA) where: Base-Base interactions energy: -501.096 where: short stacking energy: -223.439 Base-Backbone interact. energy: -0.657 local terms energy: -243.145505 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -73.350 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -655.949851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.949851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.483894 (E_RNA) where: Base-Base interactions energy: -443.383 where: short stacking energy: -180.444 Base-Backbone interact. energy: -0.218 local terms energy: -218.882711 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -618.944504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.944504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.614437 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -176.130 Base-Backbone interact. energy: -0.169 local terms energy: -195.129005 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -887.615029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.615029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.809258 (E_RNA) where: Base-Base interactions energy: -613.525 where: short stacking energy: -260.558 Base-Backbone interact. energy: -0.689 local terms energy: -280.594856 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -83.720 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -891.924585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.924585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.167251 (E_RNA) where: Base-Base interactions energy: -608.995 where: short stacking energy: -272.327 Base-Backbone interact. energy: -1.088 local terms energy: -288.083819 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -89.531 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -834.695504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.695504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.730614 (E_RNA) where: Base-Base interactions energy: -558.725 where: short stacking energy: -245.319 Base-Backbone interact. energy: -1.972 local terms energy: -275.033369 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -73.770 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -837.125158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.125158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.228800 (E_RNA) where: Base-Base interactions energy: -589.067 where: short stacking energy: -256.319 Base-Backbone interact. energy: -0.759 local terms energy: -255.403038 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -79.732 Dist. restrs. and SS energy: 8.104 (S_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: -810.708398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.708398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.546227 (E_RNA) where: Base-Base interactions energy: -571.273 where: short stacking energy: -241.304 Base-Backbone interact. energy: -0.912 local terms energy: -246.361598 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -72.786 Dist. restrs. and SS energy: 7.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -759.077554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.077554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.994203 (E_RNA) where: Base-Base interactions energy: -521.091 where: short stacking energy: -224.879 Base-Backbone interact. energy: -1.062 local terms energy: -238.841823 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -64.530 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -725.218232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.218232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.379885 (E_RNA) where: Base-Base interactions energy: -506.730 where: short stacking energy: -219.876 Base-Backbone interact. energy: 3.948 local terms energy: -232.597566 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: 10.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -671.496512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.496512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.614558 (E_RNA) where: Base-Base interactions energy: -453.935 where: short stacking energy: -207.067 Base-Backbone interact. energy: -1.121 local terms energy: -217.558607 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -663.498776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.498776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.316129 (E_RNA) where: Base-Base interactions energy: -470.251 where: short stacking energy: -194.678 Base-Backbone interact. energy: -0.474 local terms energy: -200.590821 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -634.899029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.899029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.656978 (E_RNA) where: Base-Base interactions energy: -433.337 where: short stacking energy: -188.324 Base-Backbone interact. energy: -1.120 local terms energy: -210.200483 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -900.877554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.877554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.923401 (E_RNA) where: Base-Base interactions energy: -613.162 where: short stacking energy: -269.200 Base-Backbone interact. energy: -1.357 local terms energy: -294.404508 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -87.267 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -870.467391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.467391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.815337 (E_RNA) where: Base-Base interactions energy: -605.672 where: short stacking energy: -267.325 Base-Backbone interact. energy: -0.451 local terms energy: -270.691946 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -78.531 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -841.440877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.440877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.988551 (E_RNA) where: Base-Base interactions energy: -580.807 where: short stacking energy: -243.713 Base-Backbone interact. energy: -0.633 local terms energy: -269.548785 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -81.405 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -811.785322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.785322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.893081 (E_RNA) where: Base-Base interactions energy: -543.312 where: short stacking energy: -252.111 Base-Backbone interact. energy: -0.801 local terms energy: -268.780876 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -79.891 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -797.773149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.773149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.894199 (E_RNA) where: Base-Base interactions energy: -573.623 where: short stacking energy: -242.702 Base-Backbone interact. energy: 1.130 local terms energy: -230.401898 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -749.581925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.581925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.035809 (E_RNA) where: Base-Base interactions energy: -505.528 where: short stacking energy: -232.262 Base-Backbone interact. energy: -1.094 local terms energy: -244.413271 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -71.878 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -740.958643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.958643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.220372 (E_RNA) where: Base-Base interactions energy: -513.091 where: short stacking energy: -227.058 Base-Backbone interact. energy: -0.193 local terms energy: -233.936315 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -75.100 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -713.738124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.738124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.886486 (E_RNA) where: Base-Base interactions energy: -470.259 where: short stacking energy: -213.870 Base-Backbone interact. energy: -0.264 local terms energy: -244.363512 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -635.521974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.521974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.028412 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -172.263 Base-Backbone interact. energy: -1.227 local terms energy: -213.074161 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -674.377263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.377263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.841492 (E_RNA) where: Base-Base interactions energy: -468.705 where: short stacking energy: -190.232 Base-Backbone interact. energy: -0.369 local terms energy: -213.767092 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -55.489 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -906.373920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.373920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.272038 (E_RNA) where: Base-Base interactions energy: -614.122 where: short stacking energy: -273.703 Base-Backbone interact. energy: -0.724 local terms energy: -298.425468 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -91.204 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -896.005162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.005162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.463612 (E_RNA) where: Base-Base interactions energy: -620.735 where: short stacking energy: -273.183 Base-Backbone interact. energy: -0.624 local terms energy: -282.105103 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -87.764 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -865.392797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.392797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.395376 (E_RNA) where: Base-Base interactions energy: -600.764 where: short stacking energy: -270.110 Base-Backbone interact. energy: -0.049 local terms energy: -271.582721 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -44.061 tors. eta vs tors. theta energy: -83.020 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -826.488637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.488637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.489483 (E_RNA) where: Base-Base interactions energy: -564.145 where: short stacking energy: -250.573 Base-Backbone interact. energy: -0.309 local terms energy: -269.035058 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -80.910 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -767.791959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.791959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.341960 (E_RNA) where: Base-Base interactions energy: -525.232 where: short stacking energy: -215.484 Base-Backbone interact. energy: -0.776 local terms energy: -246.334170 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -66.072 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -753.903112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.903112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.753990 (E_RNA) where: Base-Base interactions energy: -523.369 where: short stacking energy: -226.076 Base-Backbone interact. energy: -0.680 local terms energy: -230.704496 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -703.680436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.680436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.458310 (E_RNA) where: Base-Base interactions energy: -481.818 where: short stacking energy: -199.709 Base-Backbone interact. energy: -1.254 local terms energy: -229.386453 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -703.733387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.733387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.007432 (E_RNA) where: Base-Base interactions energy: -477.994 where: short stacking energy: -195.643 Base-Backbone interact. energy: 1.527 local terms energy: -229.540273 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -60.935 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -629.831042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.831042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.516760 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -173.236 Base-Backbone interact. energy: -1.005 local terms energy: -205.928039 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -636.057863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.057863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.213947 (E_RNA) where: Base-Base interactions energy: -448.103 where: short stacking energy: -191.118 Base-Backbone interact. energy: 0.104 local terms energy: -196.214605 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -57.134 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -897.996762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.996762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.970029 (E_RNA) where: Base-Base interactions energy: -635.880 where: short stacking energy: -279.480 Base-Backbone interact. energy: -0.836 local terms energy: -268.254548 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -89.516 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -877.604775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.604775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.056316 (E_RNA) where: Base-Base interactions energy: -612.105 where: short stacking energy: -265.909 Base-Backbone interact. energy: -0.383 local terms energy: -271.569082 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -82.491 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -868.655414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.655414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.699945 (E_RNA) where: Base-Base interactions energy: -605.652 where: short stacking energy: -278.766 Base-Backbone interact. energy: -0.351 local terms energy: -268.697002 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -84.973 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -827.373826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.373826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.003075 (E_RNA) where: Base-Base interactions energy: -553.810 where: short stacking energy: -240.217 Base-Backbone interact. energy: -0.467 local terms energy: -279.725830 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -75.644 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -760.973342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.973342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.625987 (E_RNA) where: Base-Base interactions energy: -522.559 where: short stacking energy: -213.966 Base-Backbone interact. energy: -0.751 local terms energy: -241.316046 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -68.404 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -758.094687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.094687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.836737 (E_RNA) where: Base-Base interactions energy: -523.830 where: short stacking energy: -233.734 Base-Backbone interact. energy: 0.886 local terms energy: -236.892634 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -72.755 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -719.802718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.802718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.916642 (E_RNA) where: Base-Base interactions energy: -498.146 where: short stacking energy: -225.771 Base-Backbone interact. energy: -0.517 local terms energy: -223.254235 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -702.746583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.746583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.783145 (E_RNA) where: Base-Base interactions energy: -504.525 where: short stacking energy: -218.466 Base-Backbone interact. energy: -0.321 local terms energy: -203.937422 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -666.717748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.717748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.646343 (E_RNA) where: Base-Base interactions energy: -454.567 where: short stacking energy: -204.881 Base-Backbone interact. energy: 0.138 local terms energy: -216.216858 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -654.445950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.445950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.775809 (E_RNA) where: Base-Base interactions energy: -447.730 where: short stacking energy: -183.374 Base-Backbone interact. energy: -0.258 local terms energy: -215.787966 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 9.330 (S_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: -912.983722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.983722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.184912 (E_RNA) where: Base-Base interactions energy: -638.877 where: short stacking energy: -276.269 Base-Backbone interact. energy: 0.043 local terms energy: -280.351267 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -90.796 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -891.430710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.430710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.003865 (E_RNA) where: Base-Base interactions energy: -609.801 where: short stacking energy: -275.588 Base-Backbone interact. energy: -0.027 local terms energy: -287.176046 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -85.431 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -877.222004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.222004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.199510 (E_RNA) where: Base-Base interactions energy: -615.621 where: short stacking energy: -253.742 Base-Backbone interact. energy: -0.081 local terms energy: -268.498111 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -79.582 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -782.405388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.405388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.226528 (E_RNA) where: Base-Base interactions energy: -536.587 where: short stacking energy: -226.061 Base-Backbone interact. energy: -0.290 local terms energy: -250.349095 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -67.539 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -816.120476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.120476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.350112 (E_RNA) where: Base-Base interactions energy: -581.350 where: short stacking energy: -231.389 Base-Backbone interact. energy: -0.726 local terms energy: -242.273675 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -738.449430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.449430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.822978 (E_RNA) where: Base-Base interactions energy: -492.798 where: short stacking energy: -225.422 Base-Backbone interact. energy: -0.761 local terms energy: -246.264174 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -742.289382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.289382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.925547 (E_RNA) where: Base-Base interactions energy: -509.256 where: short stacking energy: -224.221 Base-Backbone interact. energy: -0.686 local terms energy: -234.983217 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -66.603 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -703.873334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.873334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.288324 (E_RNA) where: Base-Base interactions energy: -494.824 where: short stacking energy: -208.012 Base-Backbone interact. energy: -1.890 local terms energy: -214.574461 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -67.409 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -685.573703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.573703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.627821 (E_RNA) where: Base-Base interactions energy: -487.399 where: short stacking energy: -211.030 Base-Backbone interact. energy: -0.227 local terms energy: -202.002183 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -634.951791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.951791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.287632 (E_RNA) where: Base-Base interactions energy: -429.299 where: short stacking energy: -172.122 Base-Backbone interact. energy: 2.322 local terms energy: -217.310300 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -57.360 Dist. restrs. and SS energy: 9.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -889.816098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.816098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.555064 (E_RNA) where: Base-Base interactions energy: -616.229 where: short stacking energy: -280.193 Base-Backbone interact. energy: -0.244 local terms energy: -281.081927 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -89.577 Dist. restrs. and SS energy: 7.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -872.255242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.255242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.684786 (E_RNA) where: Base-Base interactions energy: -606.076 where: short stacking energy: -272.264 Base-Backbone interact. energy: -0.159 local terms energy: -274.450678 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -82.514 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -850.861309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.861309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.448293 (E_RNA) where: Base-Base interactions energy: -592.593 where: short stacking energy: -253.311 Base-Backbone interact. energy: -0.033 local terms energy: -265.822752 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -77.941 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -841.293503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.293503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.346638 (E_RNA) where: Base-Base interactions energy: -582.360 where: short stacking energy: -259.764 Base-Backbone interact. energy: -0.167 local terms energy: -265.819194 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -86.200 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -770.716517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.716517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.436316 (E_RNA) where: Base-Base interactions energy: -525.599 where: short stacking energy: -225.352 Base-Backbone interact. energy: -1.584 local terms energy: -246.252824 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -71.761 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -803.542721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.542721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.744654 (E_RNA) where: Base-Base interactions energy: -549.970 where: short stacking energy: -237.538 Base-Backbone interact. energy: 1.292 local terms energy: -262.066379 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -84.619 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -735.474339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.474339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.551539 (E_RNA) where: Base-Base interactions energy: -496.628 where: short stacking energy: -226.102 Base-Backbone interact. energy: 2.273 local terms energy: -242.196316 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -72.915 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -724.986464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.986464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.621321 (E_RNA) where: Base-Base interactions energy: -476.562 where: short stacking energy: -202.111 Base-Backbone interact. energy: -1.130 local terms energy: -255.929448 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 8.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -678.004401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.004401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.045649 (E_RNA) where: Base-Base interactions energy: -464.797 where: short stacking energy: -192.037 Base-Backbone interact. energy: -0.509 local terms energy: -221.739756 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 9.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -627.605793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.605793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.422075 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -205.564 Base-Backbone interact. energy: 0.218 local terms energy: -195.714445 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -875.807389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.807389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.039103 (E_RNA) where: Base-Base interactions energy: -609.326 where: short stacking energy: -268.761 Base-Backbone interact. energy: -0.681 local terms energy: -273.032390 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -76.890 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -869.590368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.590368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.107786 (E_RNA) where: Base-Base interactions energy: -596.583 where: short stacking energy: -257.477 Base-Backbone interact. energy: -0.235 local terms energy: -279.289765 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -52.808 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -79.937 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -852.643844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.643844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.714146 (E_RNA) where: Base-Base interactions energy: -585.528 where: short stacking energy: -260.794 Base-Backbone interact. energy: -0.274 local terms energy: -273.912443 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -75.933 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -848.465590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.465590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.294209 (E_RNA) where: Base-Base interactions energy: -571.651 where: short stacking energy: -256.997 Base-Backbone interact. energy: -0.137 local terms energy: -284.506218 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -84.945 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -787.459367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.459367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.910029 (E_RNA) where: Base-Base interactions energy: -526.043 where: short stacking energy: -245.040 Base-Backbone interact. energy: -1.122 local terms energy: -261.744449 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -74.179 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -815.517487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.517487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.263964 (E_RNA) where: Base-Base interactions energy: -566.037 where: short stacking energy: -241.646 Base-Backbone interact. energy: -0.745 local terms energy: -256.482170 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -81.072 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -743.219174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.219174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.804143 (E_RNA) where: Base-Base interactions energy: -509.225 where: short stacking energy: -219.729 Base-Backbone interact. energy: -0.226 local terms energy: -235.352971 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -73.360 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -743.172721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.172721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.333091 (E_RNA) where: Base-Base interactions energy: -499.823 where: short stacking energy: -206.949 Base-Backbone interact. energy: 1.887 local terms energy: -252.396789 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -71.701 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -680.411585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.411585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.407035 (E_RNA) where: Base-Base interactions energy: -460.518 where: short stacking energy: -187.754 Base-Backbone interact. energy: 2.854 local terms energy: -227.743246 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -649.177958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.177958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.411809 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -175.905 Base-Backbone interact. energy: -0.194 local terms energy: -231.067933 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -889.887927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.887927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.228962 (E_RNA) where: Base-Base interactions energy: -609.541 where: short stacking energy: -251.761 Base-Backbone interact. energy: -0.110 local terms energy: -287.578055 where: bonds (distance) C4'-P energy: -57.841 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -81.269 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -879.381352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.381352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.741864 (E_RNA) where: Base-Base interactions energy: -617.520 where: short stacking energy: -271.866 Base-Backbone interact. energy: -1.064 local terms energy: -266.158632 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -85.630 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -865.063060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.063060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.041362 (E_RNA) where: Base-Base interactions energy: -595.126 where: short stacking energy: -267.768 Base-Backbone interact. energy: -0.651 local terms energy: -274.263927 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -84.150 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -845.377223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.377223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.146730 (E_RNA) where: Base-Base interactions energy: -570.770 where: short stacking energy: -251.436 Base-Backbone interact. energy: -2.860 local terms energy: -279.516899 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -82.164 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -816.873985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.873985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.302981 (E_RNA) where: Base-Base interactions energy: -574.159 where: short stacking energy: -238.066 Base-Backbone interact. energy: 0.904 local terms energy: -248.047812 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -79.349 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -749.661188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.661188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.227833 (E_RNA) where: Base-Base interactions energy: -509.058 where: short stacking energy: -215.378 Base-Backbone interact. energy: -0.461 local terms energy: -241.709594 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -66.526 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -751.422726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.422726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.745821 (E_RNA) where: Base-Base interactions energy: -508.660 where: short stacking energy: -227.246 Base-Backbone interact. energy: -1.405 local terms energy: -247.681408 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -70.592 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -694.960087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.960087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.457262 (E_RNA) where: Base-Base interactions energy: -457.722 where: short stacking energy: -201.555 Base-Backbone interact. energy: -1.678 local terms energy: -237.057024 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -67.348 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -676.205362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.205362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.260771 (E_RNA) where: Base-Base interactions energy: -459.982 where: short stacking energy: -184.177 Base-Backbone interact. energy: -0.853 local terms energy: -217.425175 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -65.547 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -626.406898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.406898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.283081 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -179.996 Base-Backbone interact. energy: -0.337 local terms energy: -200.422952 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -895.999330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.999330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.568408 (E_RNA) where: Base-Base interactions energy: -622.723 where: short stacking energy: -265.219 Base-Backbone interact. energy: -1.366 local terms energy: -279.478480 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -76.881 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -884.328380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.328380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.402637 (E_RNA) where: Base-Base interactions energy: -613.387 where: short stacking energy: -276.264 Base-Backbone interact. energy: -0.031 local terms energy: -277.984768 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -82.404 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -842.242452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.242452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.959448 (E_RNA) where: Base-Base interactions energy: -569.567 where: short stacking energy: -245.614 Base-Backbone interact. energy: -0.821 local terms energy: -280.571336 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -78.229 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -839.342435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.342435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.900018 (E_RNA) where: Base-Base interactions energy: -584.548 where: short stacking energy: -257.150 Base-Backbone interact. energy: -0.188 local terms energy: -262.163828 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -81.740 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -810.430844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.430844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.280444 (E_RNA) where: Base-Base interactions energy: -565.864 where: short stacking energy: -246.083 Base-Backbone interact. energy: -0.386 local terms energy: -253.029749 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -78.956 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -757.258986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.258986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.898619 (E_RNA) where: Base-Base interactions energy: -534.648 where: short stacking energy: -230.960 Base-Backbone interact. energy: -0.599 local terms energy: -230.651500 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -76.195 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -712.724924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.724924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.760506 (E_RNA) where: Base-Base interactions energy: -466.726 where: short stacking energy: -208.120 Base-Backbone interact. energy: -0.648 local terms energy: -247.386490 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -704.352786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.352786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.924797 (E_RNA) where: Base-Base interactions energy: -484.398 where: short stacking energy: -189.962 Base-Backbone interact. energy: 1.375 local terms energy: -222.901733 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -665.655797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.655797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.783096 (E_RNA) where: Base-Base interactions energy: -467.026 where: short stacking energy: -198.255 Base-Backbone interact. energy: -0.157 local terms energy: -199.599730 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 1.127 (S_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: 325 Temperature: 1.350000 Total energy: -612.219050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.219050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.101535 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -190.070 Base-Backbone interact. energy: -0.413 local terms energy: -200.916969 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -892.196156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.196156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.748147 (E_RNA) where: Base-Base interactions energy: -608.824 where: short stacking energy: -263.588 Base-Backbone interact. energy: 0.131 local terms energy: -291.055020 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -83.390 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -875.109415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.109415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.333202 (E_RNA) where: Base-Base interactions energy: -601.274 where: short stacking energy: -271.951 Base-Backbone interact. energy: -1.482 local terms energy: -278.577452 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -82.240 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -868.370260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.370260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.329926 (E_RNA) where: Base-Base interactions energy: -603.270 where: short stacking energy: -268.449 Base-Backbone interact. energy: -0.088 local terms energy: -272.971395 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -85.836 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -846.385326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.385326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.014054 (E_RNA) where: Base-Base interactions energy: -586.343 where: short stacking energy: -258.139 Base-Backbone interact. energy: -0.129 local terms energy: -267.542166 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -81.375 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -839.322137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.322137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.065297 (E_RNA) where: Base-Base interactions energy: -590.306 where: short stacking energy: -252.453 Base-Backbone interact. energy: -0.855 local terms energy: -255.905095 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -78.995 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -776.777184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.777184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.041871 (E_RNA) where: Base-Base interactions energy: -530.728 where: short stacking energy: -226.745 Base-Backbone interact. energy: -0.573 local terms energy: -254.740477 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -80.603 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -712.300296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.300296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.052608 (E_RNA) where: Base-Base interactions energy: -469.532 where: short stacking energy: -207.261 Base-Backbone interact. energy: 1.905 local terms energy: -245.425190 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -68.662 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -661.574144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.574144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.836566 (E_RNA) where: Base-Base interactions energy: -452.761 where: short stacking energy: -180.816 Base-Backbone interact. energy: 0.046 local terms energy: -210.121554 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -644.666772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.666772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.926144 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -182.614 Base-Backbone interact. energy: -1.050 local terms energy: -215.524688 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -647.834201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.834201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.992138 (E_RNA) where: Base-Base interactions energy: -458.120 where: short stacking energy: -191.702 Base-Backbone interact. energy: -0.394 local terms energy: -190.478376 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -59.997 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -887.808089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.808089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.302665 (E_RNA) where: Base-Base interactions energy: -616.467 where: short stacking energy: -258.604 Base-Backbone interact. energy: -0.306 local terms energy: -278.529587 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -83.027 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -888.121958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.121958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.533568 (E_RNA) where: Base-Base interactions energy: -612.252 where: short stacking energy: -271.596 Base-Backbone interact. energy: -1.317 local terms energy: -281.964045 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -86.621 Dist. restrs. and SS energy: 7.412 (S_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: 327 Temperature: 1.000000 Total energy: -854.045297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.045297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.019785 (E_RNA) where: Base-Base interactions energy: -594.141 where: short stacking energy: -259.625 Base-Backbone interact. energy: -0.420 local terms energy: -267.459066 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -77.210 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -830.842484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.842484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.799998 (E_RNA) where: Base-Base interactions energy: -578.210 where: short stacking energy: -248.640 Base-Backbone interact. energy: -0.012 local terms energy: -259.578276 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -76.830 Dist. restrs. and SS energy: 6.958 (S_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: 327 Temperature: 1.100000 Total energy: -825.071705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.071705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.833287 (E_RNA) where: Base-Base interactions energy: -566.377 where: short stacking energy: -241.278 Base-Backbone interact. energy: -0.573 local terms energy: -264.883042 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -77.152 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -755.164991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.164991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.075246 (E_RNA) where: Base-Base interactions energy: -514.942 where: short stacking energy: -230.547 Base-Backbone interact. energy: -0.089 local terms energy: -241.043636 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -70.397 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -718.956263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.956263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.996216 (E_RNA) where: Base-Base interactions energy: -496.542 where: short stacking energy: -216.038 Base-Backbone interact. energy: -1.117 local terms energy: -226.337262 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -69.215 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -664.663587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.663587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.670045 (E_RNA) where: Base-Base interactions energy: -457.014 where: short stacking energy: -183.909 Base-Backbone interact. energy: -0.207 local terms energy: -215.449539 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -62.430 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -643.832649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.832649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.220265 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.931 local terms energy: -218.917141 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -640.736470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.736470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.194813 (E_RNA) where: Base-Base interactions energy: -445.980 where: short stacking energy: -187.271 Base-Backbone interact. energy: -0.599 local terms energy: -198.615772 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -58.984 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -878.442269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.442269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.394488 (E_RNA) where: Base-Base interactions energy: -620.432 where: short stacking energy: -263.512 Base-Backbone interact. energy: -0.328 local terms energy: -264.634842 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -86.694 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -881.518413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.518413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.450493 (E_RNA) where: Base-Base interactions energy: -601.880 where: short stacking energy: -267.638 Base-Backbone interact. energy: 0.887 local terms energy: -288.457438 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -81.996 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -871.769939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.769939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.858907 (E_RNA) where: Base-Base interactions energy: -593.478 where: short stacking energy: -261.492 Base-Backbone interact. energy: 0.098 local terms energy: -285.478970 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -85.061 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -849.909649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.909649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.160477 (E_RNA) where: Base-Base interactions energy: -591.007 where: short stacking energy: -256.326 Base-Backbone interact. energy: -0.597 local terms energy: -266.556091 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -80.711 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -808.880109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.880109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.410749 (E_RNA) where: Base-Base interactions energy: -559.212 where: short stacking energy: -229.936 Base-Backbone interact. energy: -0.207 local terms energy: -256.992500 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -80.186 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -731.679794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.679794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.111467 (E_RNA) where: Base-Base interactions energy: -501.396 where: short stacking energy: -228.591 Base-Backbone interact. energy: -0.083 local terms energy: -231.632210 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -711.816076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.816076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.777588 (E_RNA) where: Base-Base interactions energy: -485.337 where: short stacking energy: -206.634 Base-Backbone interact. energy: -0.446 local terms energy: -231.994781 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -678.204751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.204751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.675278 (E_RNA) where: Base-Base interactions energy: -446.968 where: short stacking energy: -192.417 Base-Backbone interact. energy: 0.343 local terms energy: -238.050207 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -628.947897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.947897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.218766 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -170.891 Base-Backbone interact. energy: 0.132 local terms energy: -214.292366 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -642.872968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.872968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.446142 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -180.569 Base-Backbone interact. energy: 0.382 local terms energy: -212.773915 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -882.680203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.680203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.021560 (E_RNA) where: Base-Base interactions energy: -619.878 where: short stacking energy: -264.331 Base-Backbone interact. energy: -0.658 local terms energy: -269.484663 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -81.577 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -868.863667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.863667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.496423 (E_RNA) where: Base-Base interactions energy: -590.086 where: short stacking energy: -253.620 Base-Backbone interact. energy: -0.025 local terms energy: -283.385950 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -85.242 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -862.691274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.691274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.209137 (E_RNA) where: Base-Base interactions energy: -596.512 where: short stacking energy: -269.233 Base-Backbone interact. energy: -0.008 local terms energy: -273.689477 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -845.573214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.573214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.779412 (E_RNA) where: Base-Base interactions energy: -584.745 where: short stacking energy: -257.026 Base-Backbone interact. energy: -0.150 local terms energy: -267.884423 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -80.894 Dist. restrs. and SS energy: 7.206 (S_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: 329 Temperature: 1.100000 Total energy: -812.087949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.087949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.326895 (E_RNA) where: Base-Base interactions energy: -572.272 where: short stacking energy: -251.989 Base-Backbone interact. energy: 1.072 local terms energy: -248.126453 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -77.996 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -704.719960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.719960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.750445 (E_RNA) where: Base-Base interactions energy: -461.787 where: short stacking energy: -196.592 Base-Backbone interact. energy: 1.978 local terms energy: -252.940871 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 8.030 (S_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: 329 Temperature: 1.200000 Total energy: -713.951744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.951744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.983521 (E_RNA) where: Base-Base interactions energy: -496.478 where: short stacking energy: -208.095 Base-Backbone interact. energy: -0.622 local terms energy: -218.883066 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -706.449808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.449808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.370637 (E_RNA) where: Base-Base interactions energy: -483.576 where: short stacking energy: -205.874 Base-Backbone interact. energy: -0.370 local terms energy: -230.425552 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -625.203265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.203265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.756017 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -179.299 Base-Backbone interact. energy: 0.397 local terms energy: -204.058352 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -646.418248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.418248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.722849 (E_RNA) where: Base-Base interactions energy: -457.506 where: short stacking energy: -188.337 Base-Backbone interact. energy: -0.622 local terms energy: -193.594919 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -60.761 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -881.634142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.634142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.571056 (E_RNA) where: Base-Base interactions energy: -611.701 where: short stacking energy: -258.341 Base-Backbone interact. energy: -0.488 local terms energy: -276.381296 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -62.555 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -84.887 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -872.027639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.027639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.335037 (E_RNA) where: Base-Base interactions energy: -609.522 where: short stacking energy: -258.924 Base-Backbone interact. energy: -0.578 local terms energy: -270.235294 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -78.184 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -854.098611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.098611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.571372 (E_RNA) where: Base-Base interactions energy: -604.233 where: short stacking energy: -258.286 Base-Backbone interact. energy: 0.367 local terms energy: -257.705429 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -78.798 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -833.949824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.949824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.040210 (E_RNA) where: Base-Base interactions energy: -573.490 where: short stacking energy: -256.614 Base-Backbone interact. energy: -0.108 local terms energy: -267.442178 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -85.253 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -802.899929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.899929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.379841 (E_RNA) where: Base-Base interactions energy: -553.690 where: short stacking energy: -238.327 Base-Backbone interact. energy: -0.180 local terms energy: -255.509732 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -77.521 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -712.491118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.491118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.157170 (E_RNA) where: Base-Base interactions energy: -491.539 where: short stacking energy: -211.933 Base-Backbone interact. energy: 0.133 local terms energy: -223.752102 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -66.528 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -729.239979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.239979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.074242 (E_RNA) where: Base-Base interactions energy: -489.116 where: short stacking energy: -213.733 Base-Backbone interact. energy: -0.831 local terms energy: -241.127437 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -703.684915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.684915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.541249 (E_RNA) where: Base-Base interactions energy: -484.119 where: short stacking energy: -204.345 Base-Backbone interact. energy: -0.094 local terms energy: -227.328280 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -652.407544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.407544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.682110 (E_RNA) where: Base-Base interactions energy: -448.362 where: short stacking energy: -192.118 Base-Backbone interact. energy: -0.371 local terms energy: -207.949241 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -601.139556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356582 (E_RNA) where: Base-Base interactions energy: -398.899 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.245 local terms energy: -204.212495 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -885.985609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.985609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.116483 (E_RNA) where: Base-Base interactions energy: -619.898 where: short stacking energy: -276.135 Base-Backbone interact. energy: -0.591 local terms energy: -273.627557 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -83.866 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -879.604049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.604049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.517686 (E_RNA) where: Base-Base interactions energy: -615.646 where: short stacking energy: -259.372 Base-Backbone interact. energy: -0.120 local terms energy: -270.752026 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -79.674 Dist. restrs. and SS energy: 6.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -857.963633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.963633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.548178 (E_RNA) where: Base-Base interactions energy: -598.639 where: short stacking energy: -256.598 Base-Backbone interact. energy: -1.139 local terms energy: -264.770862 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -81.949 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -822.391247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.391247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.019353 (E_RNA) where: Base-Base interactions energy: -568.406 where: short stacking energy: -243.033 Base-Backbone interact. energy: 0.275 local terms energy: -262.888335 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -79.414 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -797.813192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.813192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.378220 (E_RNA) where: Base-Base interactions energy: -549.467 where: short stacking energy: -234.845 Base-Backbone interact. energy: 0.666 local terms energy: -255.577198 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -76.967 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -745.236874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.236874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.517009 (E_RNA) where: Base-Base interactions energy: -504.435 where: short stacking energy: -210.302 Base-Backbone interact. energy: -1.337 local terms energy: -242.745012 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -707.685685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.685685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.987808 (E_RNA) where: Base-Base interactions energy: -487.631 where: short stacking energy: -212.312 Base-Backbone interact. energy: 0.140 local terms energy: -221.497459 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -640.982514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.982514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.301206 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -185.196 Base-Backbone interact. energy: -0.308 local terms energy: -212.040560 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -671.301384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.301384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.724487 (E_RNA) where: Base-Base interactions energy: -452.845 where: short stacking energy: -187.614 Base-Backbone interact. energy: -1.421 local terms energy: -222.459138 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -603.089571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.089571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.876262 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -167.904 Base-Backbone interact. energy: -1.328 local terms energy: -189.497162 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -919.813543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.813543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.041539 (E_RNA) where: Base-Base interactions energy: -625.313 where: short stacking energy: -277.170 Base-Backbone interact. energy: -0.314 local terms energy: -301.414562 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -89.422 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -861.737584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.737584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.262795 (E_RNA) where: Base-Base interactions energy: -599.785 where: short stacking energy: -253.265 Base-Backbone interact. energy: -0.330 local terms energy: -269.147810 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -61.387 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -73.060 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -825.714295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.714295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.982303 (E_RNA) where: Base-Base interactions energy: -561.291 where: short stacking energy: -250.038 Base-Backbone interact. energy: -0.132 local terms energy: -269.559332 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -847.175109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.175109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.724293 (E_RNA) where: Base-Base interactions energy: -588.146 where: short stacking energy: -251.227 Base-Backbone interact. energy: -0.446 local terms energy: -266.132659 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -76.263 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -800.773229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.773229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.859901 (E_RNA) where: Base-Base interactions energy: -540.195 where: short stacking energy: -228.338 Base-Backbone interact. energy: 0.225 local terms energy: -268.890057 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -77.503 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -720.749073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.749073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.199551 (E_RNA) where: Base-Base interactions energy: -487.013 where: short stacking energy: -211.235 Base-Backbone interact. energy: -1.294 local terms energy: -233.892743 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -700.893685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.893685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.849315 (E_RNA) where: Base-Base interactions energy: -476.951 where: short stacking energy: -203.449 Base-Backbone interact. energy: 0.435 local terms energy: -226.333428 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -671.467410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.467410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.792169 (E_RNA) where: Base-Base interactions energy: -455.183 where: short stacking energy: -194.702 Base-Backbone interact. energy: -0.367 local terms energy: -222.241852 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -64.309 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -666.727515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.727515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.616886 (E_RNA) where: Base-Base interactions energy: -447.151 where: short stacking energy: -182.454 Base-Backbone interact. energy: -0.410 local terms energy: -220.056353 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -618.384237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.384237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.305744 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -167.714 Base-Backbone interact. energy: 0.148 local terms energy: -200.665497 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -914.020779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.020779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.259344 (E_RNA) where: Base-Base interactions energy: -646.281 where: short stacking energy: -276.787 Base-Backbone interact. energy: -0.582 local terms energy: -275.396219 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -88.020 Dist. restrs. and SS energy: 8.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -873.148954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.148954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.993449 (E_RNA) where: Base-Base interactions energy: -602.602 where: short stacking energy: -258.008 Base-Backbone interact. energy: -0.897 local terms energy: -276.494360 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -71.861 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -861.533351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.533351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.470193 (E_RNA) where: Base-Base interactions energy: -601.430 where: short stacking energy: -266.524 Base-Backbone interact. energy: -0.656 local terms energy: -267.384246 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -81.728 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -836.184881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.184881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.315405 (E_RNA) where: Base-Base interactions energy: -590.602 where: short stacking energy: -249.711 Base-Backbone interact. energy: -0.126 local terms energy: -252.586781 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -80.622 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -836.278164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.278164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.589873 (E_RNA) where: Base-Base interactions energy: -577.157 where: short stacking energy: -254.574 Base-Backbone interact. energy: -1.135 local terms energy: -266.297329 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -87.313 Dist. restrs. and SS energy: 8.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -749.352262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.352262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.962056 (E_RNA) where: Base-Base interactions energy: -507.918 where: short stacking energy: -223.830 Base-Backbone interact. energy: -1.119 local terms energy: -241.925173 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -700.227901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.227901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.800445 (E_RNA) where: Base-Base interactions energy: -482.048 where: short stacking energy: -214.545 Base-Backbone interact. energy: -0.625 local terms energy: -225.127711 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -65.215 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -675.818255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.818255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.195259 (E_RNA) where: Base-Base interactions energy: -468.365 where: short stacking energy: -201.364 Base-Backbone interact. energy: -0.178 local terms energy: -210.651920 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -59.982 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -636.594106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.594106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.305652 (E_RNA) where: Base-Base interactions energy: -436.604 where: short stacking energy: -187.773 Base-Backbone interact. energy: -0.658 local terms energy: -202.044140 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: 2.712 (S_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: 333 Temperature: 1.350000 Total energy: -596.351615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.133919 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -164.683 Base-Backbone interact. energy: 0.084 local terms energy: -187.410614 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -922.012517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.012517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.178225 (E_RNA) where: Base-Base interactions energy: -644.165 where: short stacking energy: -269.217 Base-Backbone interact. energy: -0.202 local terms energy: -284.812023 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -88.640 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -864.666787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.666787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.249325 (E_RNA) where: Base-Base interactions energy: -603.338 where: short stacking energy: -260.411 Base-Backbone interact. energy: -0.460 local terms energy: -268.451198 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -80.810 Dist. restrs. and SS energy: 7.583 (S_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: 334 Temperature: 1.000000 Total energy: -851.088085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.088085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.144890 (E_RNA) where: Base-Base interactions energy: -577.710 where: short stacking energy: -247.445 Base-Backbone interact. energy: -0.611 local terms energy: -279.823386 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -83.431 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -846.082099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.082099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.954418 (E_RNA) where: Base-Base interactions energy: -585.051 where: short stacking energy: -246.017 Base-Backbone interact. energy: -0.489 local terms energy: -268.414482 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -78.894 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -822.877273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.877273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.947006 (E_RNA) where: Base-Base interactions energy: -555.785 where: short stacking energy: -243.728 Base-Backbone interact. energy: -0.493 local terms energy: -273.669063 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -762.294278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.294278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.320699 (E_RNA) where: Base-Base interactions energy: -523.741 where: short stacking energy: -244.636 Base-Backbone interact. energy: 0.322 local terms energy: -239.901808 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -75.594 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -726.361366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.361366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.167342 (E_RNA) where: Base-Base interactions energy: -508.180 where: short stacking energy: -222.074 Base-Backbone interact. energy: -1.416 local terms energy: -222.571383 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -647.087675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.087675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.704796 (E_RNA) where: Base-Base interactions energy: -432.898 where: short stacking energy: -185.196 Base-Backbone interact. energy: 1.205 local terms energy: -218.012560 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -678.636908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.636908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.119626 (E_RNA) where: Base-Base interactions energy: -468.049 where: short stacking energy: -195.033 Base-Backbone interact. energy: 0.671 local terms energy: -212.741050 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -66.900 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -576.673885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.673885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505403 (E_RNA) where: Base-Base interactions energy: -383.145 where: short stacking energy: -152.756 Base-Backbone interact. energy: -1.590 local terms energy: -197.771016 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -914.714140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.714140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.308560 (E_RNA) where: Base-Base interactions energy: -643.800 where: short stacking energy: -280.236 Base-Backbone interact. energy: 2.206 local terms energy: -279.713958 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -87.315 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -875.814476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.814476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.005323 (E_RNA) where: Base-Base interactions energy: -605.200 where: short stacking energy: -257.884 Base-Backbone interact. energy: -0.081 local terms energy: -277.724771 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -82.661 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -840.207437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.207437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.159913 (E_RNA) where: Base-Base interactions energy: -583.667 where: short stacking energy: -243.291 Base-Backbone interact. energy: 0.310 local terms energy: -264.803206 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -77.459 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -844.016524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.016524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.842369 (E_RNA) where: Base-Base interactions energy: -591.436 where: short stacking energy: -248.612 Base-Backbone interact. energy: -0.534 local terms energy: -258.872832 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -831.853094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.853094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.186866 (E_RNA) where: Base-Base interactions energy: -559.228 where: short stacking energy: -238.206 Base-Backbone interact. energy: -0.791 local terms energy: -277.167809 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -83.151 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -757.038731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.038731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.563717 (E_RNA) where: Base-Base interactions energy: -515.465 where: short stacking energy: -241.818 Base-Backbone interact. energy: -0.120 local terms energy: -241.978209 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -75.401 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -728.107778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.107778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.870954 (E_RNA) where: Base-Base interactions energy: -500.270 where: short stacking energy: -226.561 Base-Backbone interact. energy: -0.175 local terms energy: -235.426143 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -70.438 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -678.489235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.489235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.268045 (E_RNA) where: Base-Base interactions energy: -471.505 where: short stacking energy: -213.216 Base-Backbone interact. energy: -0.880 local terms energy: -208.883230 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -63.332 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -630.238521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.238521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.828126 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -176.893 Base-Backbone interact. energy: -0.432 local terms energy: -211.908963 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -604.895285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.895285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.004539 (E_RNA) where: Base-Base interactions energy: -394.983 where: short stacking energy: -165.302 Base-Backbone interact. energy: 0.005 local terms energy: -213.027452 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -893.201449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.201449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.613826 (E_RNA) where: Base-Base interactions energy: -629.333 where: short stacking energy: -262.307 Base-Backbone interact. energy: -0.567 local terms energy: -270.714196 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -81.377 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -896.826398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.826398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.552301 (E_RNA) where: Base-Base interactions energy: -625.627 where: short stacking energy: -263.619 Base-Backbone interact. energy: -0.032 local terms energy: -277.893593 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -85.613 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -837.989240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.989240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.749798 (E_RNA) where: Base-Base interactions energy: -588.793 where: short stacking energy: -246.269 Base-Backbone interact. energy: -0.642 local terms energy: -256.314677 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -74.495 Dist. restrs. and SS energy: 7.761 (S_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: 336 Temperature: 1.050000 Total energy: -828.061702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.061702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.982135 (E_RNA) where: Base-Base interactions energy: -585.595 where: short stacking energy: -253.105 Base-Backbone interact. energy: -0.338 local terms energy: -248.048336 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -816.302122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.302122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.648033 (E_RNA) where: Base-Base interactions energy: -572.845 where: short stacking energy: -257.276 Base-Backbone interact. energy: -0.257 local terms energy: -248.545550 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -77.137 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -771.472538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.472538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.266656 (E_RNA) where: Base-Base interactions energy: -532.010 where: short stacking energy: -237.757 Base-Backbone interact. energy: -0.864 local terms energy: -240.391751 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -74.570 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -749.451827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.451827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.153857 (E_RNA) where: Base-Base interactions energy: -513.352 where: short stacking energy: -221.555 Base-Backbone interact. energy: -1.546 local terms energy: -241.255894 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -66.967 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -720.464815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.464815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.514014 (E_RNA) where: Base-Base interactions energy: -489.950 where: short stacking energy: -198.299 Base-Backbone interact. energy: -1.119 local terms energy: -231.445342 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -660.363291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.363291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.796696 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -188.685 Base-Backbone interact. energy: -0.231 local terms energy: -227.587465 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -607.322403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.322403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.636572 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.897 local terms energy: -202.960051 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -904.728085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.728085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.472097 (E_RNA) where: Base-Base interactions energy: -619.884 where: short stacking energy: -266.349 Base-Backbone interact. energy: -0.051 local terms energy: -291.537110 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -86.061 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -899.167426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.167426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.903724 (E_RNA) where: Base-Base interactions energy: -616.379 where: short stacking energy: -261.636 Base-Backbone interact. energy: -0.018 local terms energy: -287.506682 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -848.082456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.082456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.159058 (E_RNA) where: Base-Base interactions energy: -572.792 where: short stacking energy: -260.817 Base-Backbone interact. energy: -0.479 local terms energy: -281.887869 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -81.748 Dist. restrs. and SS energy: 7.077 (S_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: -840.668510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.668510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.342511 (E_RNA) where: Base-Base interactions energy: -595.135 where: short stacking energy: -255.356 Base-Backbone interact. energy: -0.189 local terms energy: -251.017796 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -72.494 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -809.025493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.025493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.246709 (E_RNA) where: Base-Base interactions energy: -580.856 where: short stacking energy: -256.412 Base-Backbone interact. energy: -0.050 local terms energy: -235.339993 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -81.809 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -756.149175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.149175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.878945 (E_RNA) where: Base-Base interactions energy: -517.616 where: short stacking energy: -224.539 Base-Backbone interact. energy: -0.713 local terms energy: -238.549095 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -69.579 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -728.242473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.242473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.683596 (E_RNA) where: Base-Base interactions energy: -485.432 where: short stacking energy: -195.847 Base-Backbone interact. energy: -0.127 local terms energy: -252.124808 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -71.865 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -719.134121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.134121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.638435 (E_RNA) where: Base-Base interactions energy: -494.760 where: short stacking energy: -214.485 Base-Backbone interact. energy: -0.004 local terms energy: -225.874274 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -686.022795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.022795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.062229 (E_RNA) where: Base-Base interactions energy: -477.254 where: short stacking energy: -198.097 Base-Backbone interact. energy: -0.275 local terms energy: -209.534002 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -60.207 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -633.665329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.665329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.766278 (E_RNA) where: Base-Base interactions energy: -450.033 where: short stacking energy: -183.563 Base-Backbone interact. energy: -0.980 local terms energy: -190.752996 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -905.750951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.750951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.544869 (E_RNA) where: Base-Base interactions energy: -642.613 where: short stacking energy: -261.813 Base-Backbone interact. energy: -0.450 local terms energy: -269.482032 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -82.203 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -894.618277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.618277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.544602 (E_RNA) where: Base-Base interactions energy: -626.575 where: short stacking energy: -255.566 Base-Backbone interact. energy: -0.323 local terms energy: -273.646398 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -85.389 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -848.848004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.848004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.476050 (E_RNA) where: Base-Base interactions energy: -593.570 where: short stacking energy: -247.290 Base-Backbone interact. energy: 0.095 local terms energy: -263.001207 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -81.143 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -847.481910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.481910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.234282 (E_RNA) where: Base-Base interactions energy: -593.130 where: short stacking energy: -270.693 Base-Backbone interact. energy: -0.882 local terms energy: -257.223007 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -88.449 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -788.054017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.054017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.056509 (E_RNA) where: Base-Base interactions energy: -546.850 where: short stacking energy: -246.773 Base-Backbone interact. energy: 0.216 local terms energy: -242.422433 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -71.732 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -779.015954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.015954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.436232 (E_RNA) where: Base-Base interactions energy: -551.986 where: short stacking energy: -241.506 Base-Backbone interact. energy: -1.345 local terms energy: -231.105763 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -74.915 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -744.769825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.769825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.416897 (E_RNA) where: Base-Base interactions energy: -514.407 where: short stacking energy: -229.796 Base-Backbone interact. energy: -1.058 local terms energy: -230.951375 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -70.048 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -706.720774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.720774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.008313 (E_RNA) where: Base-Base interactions energy: -490.781 where: short stacking energy: -195.416 Base-Backbone interact. energy: -0.301 local terms energy: -223.926907 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -642.853854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.853854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.285042 (E_RNA) where: Base-Base interactions energy: -453.503 where: short stacking energy: -180.681 Base-Backbone interact. energy: 1.643 local terms energy: -201.424794 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 10.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -661.139585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.139585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.938042 (E_RNA) where: Base-Base interactions energy: -458.611 where: short stacking energy: -179.415 Base-Backbone interact. energy: 0.576 local terms energy: -210.903457 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -59.450 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -924.527981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.527981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.136574 (E_RNA) where: Base-Base interactions energy: -647.313 where: short stacking energy: -273.803 Base-Backbone interact. energy: -1.254 local terms energy: -282.569909 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -84.767 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -893.479977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.479977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.863336 (E_RNA) where: Base-Base interactions energy: -619.227 where: short stacking energy: -272.119 Base-Backbone interact. energy: -0.058 local terms energy: -281.578206 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -84.890 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -829.316396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.316396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.201124 (E_RNA) where: Base-Base interactions energy: -569.791 where: short stacking energy: -240.560 Base-Backbone interact. energy: 0.053 local terms energy: -267.463386 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -78.133 Dist. restrs. and SS energy: 7.885 (S_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: -837.956630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.956630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.305866 (E_RNA) where: Base-Base interactions energy: -568.091 where: short stacking energy: -245.467 Base-Backbone interact. energy: -0.056 local terms energy: -274.159431 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -80.883 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -795.503237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.503237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.864670 (E_RNA) where: Base-Base interactions energy: -546.258 where: short stacking energy: -247.501 Base-Backbone interact. energy: -0.144 local terms energy: -250.462370 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -79.457 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -733.651991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.651991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.121378 (E_RNA) where: Base-Base interactions energy: -508.852 where: short stacking energy: -219.494 Base-Backbone interact. energy: -0.263 local terms energy: -226.006317 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -729.896830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.896830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.412124 (E_RNA) where: Base-Base interactions energy: -503.426 where: short stacking energy: -208.980 Base-Backbone interact. energy: -0.023 local terms energy: -234.962985 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -71.267 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -658.897877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.897877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.626200 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -201.955 Base-Backbone interact. energy: -0.580 local terms energy: -217.550227 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -666.455259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.455259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.340598 (E_RNA) where: Base-Base interactions energy: -450.047 where: short stacking energy: -188.390 Base-Backbone interact. energy: -0.308 local terms energy: -223.985002 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -60.796 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -600.781363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.781363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.931598 (E_RNA) where: Base-Base interactions energy: -403.351 where: short stacking energy: -169.484 Base-Backbone interact. energy: -1.132 local terms energy: -201.448898 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -917.655466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.655466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.709211 (E_RNA) where: Base-Base interactions energy: -647.177 where: short stacking energy: -270.128 Base-Backbone interact. energy: 0.728 local terms energy: -278.260256 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -86.079 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -885.150143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.150143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.796780 (E_RNA) where: Base-Base interactions energy: -600.421 where: short stacking energy: -260.963 Base-Backbone interact. energy: -0.882 local terms energy: -291.493302 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -89.413 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -855.293200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.293200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.198137 (E_RNA) where: Base-Base interactions energy: -590.282 where: short stacking energy: -258.852 Base-Backbone interact. energy: -0.767 local terms energy: -272.148576 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -79.960 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -839.605370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.605370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.133077 (E_RNA) where: Base-Base interactions energy: -577.286 where: short stacking energy: -248.050 Base-Backbone interact. energy: -0.987 local terms energy: -267.859747 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -79.737 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -818.725560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.725560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.938202 (E_RNA) where: Base-Base interactions energy: -553.282 where: short stacking energy: -241.879 Base-Backbone interact. energy: -1.042 local terms energy: -265.613908 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -78.943 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -710.655338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.655338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.578175 (E_RNA) where: Base-Base interactions energy: -489.664 where: short stacking energy: -187.724 Base-Backbone interact. energy: -0.375 local terms energy: -222.538942 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -720.981861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.981861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.092055 (E_RNA) where: Base-Base interactions energy: -508.203 where: short stacking energy: -221.067 Base-Backbone interact. energy: -1.779 local terms energy: -219.110027 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -66.732 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -635.061505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.061505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.162877 (E_RNA) where: Base-Base interactions energy: -449.059 where: short stacking energy: -194.166 Base-Backbone interact. energy: 1.375 local terms energy: -198.478407 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 11.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -656.461812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.461812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.316619 (E_RNA) where: Base-Base interactions energy: -452.876 where: short stacking energy: -196.811 Base-Backbone interact. energy: -0.989 local terms energy: -209.452110 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -643.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.172670 (E_RNA) where: Base-Base interactions energy: -447.053 where: short stacking energy: -192.176 Base-Backbone interact. energy: -0.086 local terms energy: -202.034205 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -58.665 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -906.846823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.846823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.832673 (E_RNA) where: Base-Base interactions energy: -632.984 where: short stacking energy: -261.863 Base-Backbone interact. energy: -0.141 local terms energy: -278.707969 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -85.139 Dist. restrs. and SS energy: 4.986 (S_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: -885.570981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.570981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.337943 (E_RNA) where: Base-Base interactions energy: -626.513 where: short stacking energy: -270.143 Base-Backbone interact. energy: -0.314 local terms energy: -266.510757 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -81.870 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -855.063952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.063952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.575643 (E_RNA) where: Base-Base interactions energy: -585.413 where: short stacking energy: -265.907 Base-Backbone interact. energy: -0.290 local terms energy: -274.873182 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -91.442 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -855.740487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.740487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.239312 (E_RNA) where: Base-Base interactions energy: -586.303 where: short stacking energy: -270.264 Base-Backbone interact. energy: -1.387 local terms energy: -274.549321 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -87.520 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -774.680004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.680004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.698640 (E_RNA) where: Base-Base interactions energy: -531.374 where: short stacking energy: -236.163 Base-Backbone interact. energy: -0.229 local terms energy: -245.096437 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -73.802 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -755.634484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.634484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.278695 (E_RNA) where: Base-Base interactions energy: -505.564 where: short stacking energy: -236.139 Base-Backbone interact. energy: -0.359 local terms energy: -258.355711 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -71.518 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -682.568343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.568343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.482300 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -198.518 Base-Backbone interact. energy: -0.588 local terms energy: -248.507373 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -686.891453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.891453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.781990 (E_RNA) where: Base-Base interactions energy: -465.926 where: short stacking energy: -195.348 Base-Backbone interact. energy: -1.583 local terms energy: -221.272812 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -66.101 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -638.643022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.643022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.562283 (E_RNA) where: Base-Base interactions energy: -452.051 where: short stacking energy: -180.791 Base-Backbone interact. energy: -0.508 local terms energy: -191.003254 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -653.987610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.987610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.390381 (E_RNA) where: Base-Base interactions energy: -460.247 where: short stacking energy: -188.718 Base-Backbone interact. energy: 3.058 local terms energy: -205.202339 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -904.515855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.515855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.489693 (E_RNA) where: Base-Base interactions energy: -644.420 where: short stacking energy: -268.094 Base-Backbone interact. energy: -0.518 local terms energy: -266.552088 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -85.179 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -896.245255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.245255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.778464 (E_RNA) where: Base-Base interactions energy: -613.138 where: short stacking energy: -268.254 Base-Backbone interact. energy: -0.028 local terms energy: -290.612730 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -91.115 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -839.572645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.572645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.216864 (E_RNA) where: Base-Base interactions energy: -580.498 where: short stacking energy: -232.017 Base-Backbone interact. energy: -0.448 local terms energy: -266.270564 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -72.646 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -820.505446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.505446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.286063 (E_RNA) where: Base-Base interactions energy: -583.219 where: short stacking energy: -241.075 Base-Backbone interact. energy: -0.020 local terms energy: -245.047732 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -72.283 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -776.489334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.489334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.289269 (E_RNA) where: Base-Base interactions energy: -526.599 where: short stacking energy: -240.316 Base-Backbone interact. energy: -0.328 local terms energy: -251.362547 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -78.672 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: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -762.272006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.272006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.523380 (E_RNA) where: Base-Base interactions energy: -552.962 where: short stacking energy: -237.779 Base-Backbone interact. energy: -1.079 local terms energy: -216.482291 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -70.606 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -689.174142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.174142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.104912 (E_RNA) where: Base-Base interactions energy: -471.920 where: short stacking energy: -207.778 Base-Backbone interact. energy: -0.648 local terms energy: -218.536944 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -668.494850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.494850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.597898 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -195.107 Base-Backbone interact. energy: -0.935 local terms energy: -230.170505 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -55.220 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -689.908684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.908684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.294873 (E_RNA) where: Base-Base interactions energy: -483.370 where: short stacking energy: -203.830 Base-Backbone interact. energy: 1.207 local terms energy: -216.131825 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -653.291177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.291177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.950203 (E_RNA) where: Base-Base interactions energy: -447.968 where: short stacking energy: -188.449 Base-Backbone interact. energy: -0.157 local terms energy: -215.825292 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 10.659 (S_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: 343 Temperature: 0.900000 Total energy: -902.535418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.535418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.803523 (E_RNA) where: Base-Base interactions energy: -635.969 where: short stacking energy: -251.844 Base-Backbone interact. energy: -0.196 local terms energy: -274.639420 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -84.099 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -906.827361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.827361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.784367 (E_RNA) where: Base-Base interactions energy: -626.592 where: short stacking energy: -277.016 Base-Backbone interact. energy: -0.315 local terms energy: -287.877326 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -60.393 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -86.731 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -826.780424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.780424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.014802 (E_RNA) where: Base-Base interactions energy: -591.670 where: short stacking energy: -247.745 Base-Backbone interact. energy: 0.776 local terms energy: -245.121062 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -72.739 Dist. restrs. and SS energy: 9.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -829.967637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.967637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.715106 (E_RNA) where: Base-Base interactions energy: -574.991 where: short stacking energy: -241.669 Base-Backbone interact. energy: 0.322 local terms energy: -263.046405 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -72.382 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -775.086706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.086706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.220068 (E_RNA) where: Base-Base interactions energy: -518.445 where: short stacking energy: -236.113 Base-Backbone interact. energy: 0.174 local terms energy: -258.948926 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -71.755 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -765.200526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.200526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.672394 (E_RNA) where: Base-Base interactions energy: -538.441 where: short stacking energy: -224.607 Base-Backbone interact. energy: -1.348 local terms energy: -232.883965 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -712.011419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.011419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.364052 (E_RNA) where: Base-Base interactions energy: -469.383 where: short stacking energy: -205.392 Base-Backbone interact. energy: -0.338 local terms energy: -243.643431 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -677.600217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.600217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.872607 (E_RNA) where: Base-Base interactions energy: -481.896 where: short stacking energy: -206.041 Base-Backbone interact. energy: -0.898 local terms energy: -196.078856 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -709.705632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.705632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.179465 (E_RNA) where: Base-Base interactions energy: -483.093 where: short stacking energy: -198.735 Base-Backbone interact. energy: -0.576 local terms energy: -233.510244 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -643.280721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.280721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.892381 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -180.836 Base-Backbone interact. energy: -1.715 local terms energy: -206.680489 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -882.227074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.227074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.974387 (E_RNA) where: Base-Base interactions energy: -618.144 where: short stacking energy: -267.320 Base-Backbone interact. energy: -0.380 local terms energy: -271.450899 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -86.413 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -884.105775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.105775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.568318 (E_RNA) where: Base-Base interactions energy: -614.518 where: short stacking energy: -264.772 Base-Backbone interact. energy: -0.874 local terms energy: -276.175969 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -82.941 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -844.250541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.250541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.614658 (E_RNA) where: Base-Base interactions energy: -600.582 where: short stacking energy: -256.093 Base-Backbone interact. energy: -1.130 local terms energy: -250.903023 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -73.874 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -840.519287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.519287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.199855 (E_RNA) where: Base-Base interactions energy: -607.349 where: short stacking energy: -235.468 Base-Backbone interact. energy: -0.793 local terms energy: -239.058691 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -76.679 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -794.499265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.499265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.714879 (E_RNA) where: Base-Base interactions energy: -575.147 where: short stacking energy: -230.473 Base-Backbone interact. energy: -0.109 local terms energy: -227.459479 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -67.311 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -739.375023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.375023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.733824 (E_RNA) where: Base-Base interactions energy: -518.115 where: short stacking energy: -215.185 Base-Backbone interact. energy: 2.454 local terms energy: -225.072730 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -60.347 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -686.019764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.019764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.136690 (E_RNA) where: Base-Base interactions energy: -476.210 where: short stacking energy: -216.757 Base-Backbone interact. energy: -0.700 local terms energy: -211.226929 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -71.336 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -689.510349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.510349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.974468 (E_RNA) where: Base-Base interactions energy: -475.084 where: short stacking energy: -195.901 Base-Backbone interact. energy: 0.364 local terms energy: -223.254430 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -709.309522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.309522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.488003 (E_RNA) where: Base-Base interactions energy: -474.656 where: short stacking energy: -195.285 Base-Backbone interact. energy: -0.412 local terms energy: -243.419966 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -640.081860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.081860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.046798 (E_RNA) where: Base-Base interactions energy: -457.819 where: short stacking energy: -188.537 Base-Backbone interact. energy: -0.339 local terms energy: -190.889125 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -886.645511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.645511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.054214 (E_RNA) where: Base-Base interactions energy: -607.163 where: short stacking energy: -256.960 Base-Backbone interact. energy: -0.049 local terms energy: -286.842022 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -81.319 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -882.189431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.189431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.720152 (E_RNA) where: Base-Base interactions energy: -619.044 where: short stacking energy: -251.050 Base-Backbone interact. energy: -0.188 local terms energy: -271.487617 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -79.852 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -851.983409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.983409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.685237 (E_RNA) where: Base-Base interactions energy: -598.904 where: short stacking energy: -241.264 Base-Backbone interact. energy: -0.889 local terms energy: -260.892692 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -75.311 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -828.500560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.500560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.214898 (E_RNA) where: Base-Base interactions energy: -569.363 where: short stacking energy: -243.128 Base-Backbone interact. energy: -1.351 local terms energy: -265.501680 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -77.593 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -787.231065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.231065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.061979 (E_RNA) where: Base-Base interactions energy: -551.621 where: short stacking energy: -218.824 Base-Backbone interact. energy: -1.962 local terms energy: -242.479267 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 8.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -763.377379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.377379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.072545 (E_RNA) where: Base-Base interactions energy: -520.115 where: short stacking energy: -229.042 Base-Backbone interact. energy: -1.296 local terms energy: -242.662117 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -74.652 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -686.131221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.131221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.708550 (E_RNA) where: Base-Base interactions energy: -468.471 where: short stacking energy: -204.479 Base-Backbone interact. energy: 4.572 local terms energy: -222.810065 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -54.164 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -56.575 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -709.271337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.271337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.138349 (E_RNA) where: Base-Base interactions energy: -481.800 where: short stacking energy: -212.726 Base-Backbone interact. energy: 0.180 local terms energy: -236.518829 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -70.455 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -683.263256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.263256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.798473 (E_RNA) where: Base-Base interactions energy: -472.351 where: short stacking energy: -207.602 Base-Backbone interact. energy: 1.218 local terms energy: -219.665188 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -66.727 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -607.298953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.298953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.287963 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -162.887 Base-Backbone interact. energy: 0.513 local terms energy: -192.776875 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -895.586039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.586039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.430052 (E_RNA) where: Base-Base interactions energy: -628.239 where: short stacking energy: -268.450 Base-Backbone interact. energy: 0.532 local terms energy: -275.723556 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -76.697 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -874.746830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.746830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.055245 (E_RNA) where: Base-Base interactions energy: -618.099 where: short stacking energy: -267.831 Base-Backbone interact. energy: -2.396 local terms energy: -261.560514 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -82.331 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -871.001624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.001624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.727688 (E_RNA) where: Base-Base interactions energy: -597.985 where: short stacking energy: -264.810 Base-Backbone interact. energy: -0.897 local terms energy: -278.845572 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -84.014 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -831.173934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.173934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.590768 (E_RNA) where: Base-Base interactions energy: -582.976 where: short stacking energy: -247.498 Base-Backbone interact. energy: -0.779 local terms energy: -254.835554 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -72.027 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -785.891570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.891570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.082534 (E_RNA) where: Base-Base interactions energy: -557.530 where: short stacking energy: -217.643 Base-Backbone interact. energy: -1.437 local terms energy: -235.114901 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -756.742618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.742618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.103469 (E_RNA) where: Base-Base interactions energy: -513.006 where: short stacking energy: -242.112 Base-Backbone interact. energy: -0.303 local terms energy: -245.793824 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -708.319392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.319392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.274219 (E_RNA) where: Base-Base interactions energy: -481.113 where: short stacking energy: -218.867 Base-Backbone interact. energy: -0.087 local terms energy: -228.073628 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -703.263553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.263553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.598695 (E_RNA) where: Base-Base interactions energy: -492.211 where: short stacking energy: -202.740 Base-Backbone interact. energy: -0.897 local terms energy: -218.490624 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -64.031 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -655.167481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.167481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.983332 (E_RNA) where: Base-Base interactions energy: -455.550 where: short stacking energy: -178.487 Base-Backbone interact. energy: -0.324 local terms energy: -205.108999 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -628.210794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.210794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.737174 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -183.120 Base-Backbone interact. energy: 2.019 local terms energy: -202.968715 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -915.405785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.405785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.686959 (E_RNA) where: Base-Base interactions energy: -641.734 where: short stacking energy: -272.323 Base-Backbone interact. energy: -0.455 local terms energy: -279.498410 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -78.632 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -867.870879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.870879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.503790 (E_RNA) where: Base-Base interactions energy: -608.029 where: short stacking energy: -252.751 Base-Backbone interact. energy: -0.362 local terms energy: -267.113219 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -81.014 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -858.152025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.152025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.064100 (E_RNA) where: Base-Base interactions energy: -590.146 where: short stacking energy: -253.026 Base-Backbone interact. energy: -0.216 local terms energy: -274.701501 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -83.007 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -803.376791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.376791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.152066 (E_RNA) where: Base-Base interactions energy: -553.234 where: short stacking energy: -232.161 Base-Backbone interact. energy: -0.649 local terms energy: -256.268943 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: 6.775 (S_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: 347 Temperature: 1.100000 Total energy: -796.521105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.521105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.453302 (E_RNA) where: Base-Base interactions energy: -554.244 where: short stacking energy: -252.619 Base-Backbone interact. energy: -0.072 local terms energy: -249.138027 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -71.562 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -750.379674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.379674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.025859 (E_RNA) where: Base-Base interactions energy: -509.991 where: short stacking energy: -216.365 Base-Backbone interact. energy: -1.166 local terms energy: -240.868624 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -684.002926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.002926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.612171 (E_RNA) where: Base-Base interactions energy: -466.526 where: short stacking energy: -211.176 Base-Backbone interact. energy: -0.553 local terms energy: -221.532994 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -670.745955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.745955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.826103 (E_RNA) where: Base-Base interactions energy: -477.569 where: short stacking energy: -180.521 Base-Backbone interact. energy: -0.387 local terms energy: -201.869851 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 9.080 (S_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: -644.077522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.077522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.853702 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -198.818 Base-Backbone interact. energy: -0.138 local terms energy: -219.023733 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -58.788 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -632.343268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.343268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.722220 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -185.961 Base-Backbone interact. energy: 0.241 local terms energy: -200.593331 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -921.954478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.954478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.207014 (E_RNA) where: Base-Base interactions energy: -640.345 where: short stacking energy: -273.174 Base-Backbone interact. energy: -0.577 local terms energy: -288.284942 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -81.629 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -881.733751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.733751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.381107 (E_RNA) where: Base-Base interactions energy: -622.669 where: short stacking energy: -272.642 Base-Backbone interact. energy: -0.123 local terms energy: -265.589111 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -78.409 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -872.851771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.851771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.755022 (E_RNA) where: Base-Base interactions energy: -618.372 where: short stacking energy: -258.560 Base-Backbone interact. energy: -0.008 local terms energy: -261.375165 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -80.291 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -831.114415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.114415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.726597 (E_RNA) where: Base-Base interactions energy: -580.539 where: short stacking energy: -243.049 Base-Backbone interact. energy: -0.534 local terms energy: -257.653839 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -73.503 Dist. restrs. and SS energy: 7.612 (S_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: 348 Temperature: 1.100000 Total energy: -822.286312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.286312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.104639 (E_RNA) where: Base-Base interactions energy: -563.325 where: short stacking energy: -248.144 Base-Backbone interact. energy: -0.697 local terms energy: -265.082375 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -78.167 Dist. restrs. and SS energy: 6.818 (S_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: 348 Temperature: 1.150000 Total energy: -730.729278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.729278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.063499 (E_RNA) where: Base-Base interactions energy: -499.628 where: short stacking energy: -215.413 Base-Backbone interact. energy: -0.445 local terms energy: -231.990764 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -66.763 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -675.600270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.600270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.620346 (E_RNA) where: Base-Base interactions energy: -458.709 where: short stacking energy: -187.299 Base-Backbone interact. energy: 1.029 local terms energy: -226.939993 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -662.863802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.863802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.957359 (E_RNA) where: Base-Base interactions energy: -461.824 where: short stacking energy: -185.756 Base-Backbone interact. energy: -0.570 local terms energy: -205.563258 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -640.400971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.400971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.188182 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -187.299 Base-Backbone interact. energy: 2.686 local terms energy: -212.016939 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -53.991 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -640.742818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.742818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.729979 (E_RNA) where: Base-Base interactions energy: -455.056 where: short stacking energy: -190.329 Base-Backbone interact. energy: 1.051 local terms energy: -190.724946 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -905.519197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.519197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.637190 (E_RNA) where: Base-Base interactions energy: -639.311 where: short stacking energy: -270.982 Base-Backbone interact. energy: -0.792 local terms energy: -272.534674 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -81.828 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -861.662540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.662540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.770129 (E_RNA) where: Base-Base interactions energy: -602.273 where: short stacking energy: -257.644 Base-Backbone interact. energy: -1.690 local terms energy: -265.806527 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -82.040 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -870.446025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.446025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.256908 (E_RNA) where: Base-Base interactions energy: -610.470 where: short stacking energy: -268.836 Base-Backbone interact. energy: -0.192 local terms energy: -266.594742 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -88.471 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -793.445433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.445433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.572871 (E_RNA) where: Base-Base interactions energy: -553.577 where: short stacking energy: -224.258 Base-Backbone interact. energy: 0.132 local terms energy: -248.128289 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -68.307 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -807.353711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.353711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.405234 (E_RNA) where: Base-Base interactions energy: -577.571 where: short stacking energy: -233.443 Base-Backbone interact. energy: 1.284 local terms energy: -238.118008 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -70.891 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -734.593486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.593486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.258341 (E_RNA) where: Base-Base interactions energy: -512.041 where: short stacking energy: -207.357 Base-Backbone interact. energy: -0.417 local terms energy: -228.800259 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -65.105 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -722.028807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.028807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.617739 (E_RNA) where: Base-Base interactions energy: -483.618 where: short stacking energy: -223.018 Base-Backbone interact. energy: 1.475 local terms energy: -241.475213 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -697.782694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.782694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.349623 (E_RNA) where: Base-Base interactions energy: -483.184 where: short stacking energy: -205.381 Base-Backbone interact. energy: 3.007 local terms energy: -219.172596 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -56.076 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -640.748427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.748427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.223124 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -179.739 Base-Backbone interact. energy: -1.095 local terms energy: -213.206182 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -668.381501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.381501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.960879 (E_RNA) where: Base-Base interactions energy: -472.009 where: short stacking energy: -193.720 Base-Backbone interact. energy: -1.052 local terms energy: -204.900375 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -892.746225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.746225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.467489 (E_RNA) where: Base-Base interactions energy: -620.119 where: short stacking energy: -270.106 Base-Backbone interact. energy: -0.037 local terms energy: -280.311456 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -84.085 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -879.879443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.879443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.137469 (E_RNA) where: Base-Base interactions energy: -621.997 where: short stacking energy: -259.307 Base-Backbone interact. energy: -0.111 local terms energy: -265.029360 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -81.318 Dist. restrs. and SS energy: 7.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -879.360211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.360211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.119034 (E_RNA) where: Base-Base interactions energy: -614.633 where: short stacking energy: -260.346 Base-Backbone interact. energy: -0.239 local terms energy: -271.247292 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -823.980710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.980710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.016537 (E_RNA) where: Base-Base interactions energy: -573.419 where: short stacking energy: -243.348 Base-Backbone interact. energy: -0.397 local terms energy: -259.200261 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -80.617 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -772.070669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.070669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.764694 (E_RNA) where: Base-Base interactions energy: -537.317 where: short stacking energy: -221.211 Base-Backbone interact. energy: -0.514 local terms energy: -242.933794 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -71.131 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. 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: -733.777978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.777978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.707390 (E_RNA) where: Base-Base interactions energy: -506.405 where: short stacking energy: -203.875 Base-Backbone interact. energy: -0.444 local terms energy: -234.859106 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -59.982 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -736.805720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.805720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.816210 (E_RNA) where: Base-Base interactions energy: -501.105 where: short stacking energy: -215.807 Base-Backbone interact. energy: -0.459 local terms energy: -236.252296 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -63.457 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -646.811372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.811372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.997643 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -171.377 Base-Backbone interact. energy: 0.290 local terms energy: -217.262479 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -58.067 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -669.995826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.995826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.071691 (E_RNA) where: Base-Base interactions energy: -462.886 where: short stacking energy: -186.783 Base-Backbone interact. energy: -1.000 local terms energy: -211.185136 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -653.553394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.553394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.494214 (E_RNA) where: Base-Base interactions energy: -455.992 where: short stacking energy: -190.650 Base-Backbone interact. energy: -1.163 local terms energy: -201.339720 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -895.898291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.898291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.136366 (E_RNA) where: Base-Base interactions energy: -626.358 where: short stacking energy: -268.676 Base-Backbone interact. energy: -0.239 local terms energy: -276.539477 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -82.349 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -885.909983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.909983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.202025 (E_RNA) where: Base-Base interactions energy: -612.850 where: short stacking energy: -266.614 Base-Backbone interact. energy: -0.736 local terms energy: -279.616505 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -84.864 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -865.975688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.975688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.724063 (E_RNA) where: Base-Base interactions energy: -592.713 where: short stacking energy: -259.386 Base-Backbone interact. energy: -0.941 local terms energy: -279.069669 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -60.943 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -81.310 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -843.323366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.323366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.568394 (E_RNA) where: Base-Base interactions energy: -592.982 where: short stacking energy: -246.610 Base-Backbone interact. energy: -1.088 local terms energy: -257.498783 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -81.711 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -788.695716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.695716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.161547 (E_RNA) where: Base-Base interactions energy: -550.924 where: short stacking energy: -235.934 Base-Backbone interact. energy: 1.081 local terms energy: -247.319182 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -77.635 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -757.490214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.490214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.675563 (E_RNA) where: Base-Base interactions energy: -536.616 where: short stacking energy: -202.363 Base-Backbone interact. energy: -1.398 local terms energy: -227.661222 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -58.011 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -734.383714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.383714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.580094 (E_RNA) where: Base-Base interactions energy: -499.638 where: short stacking energy: -220.811 Base-Backbone interact. energy: -0.363 local terms energy: -235.579081 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -681.121061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.121061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.640039 (E_RNA) where: Base-Base interactions energy: -463.247 where: short stacking energy: -197.349 Base-Backbone interact. energy: -0.570 local terms energy: -218.823405 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -690.959598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.959598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.838818 (E_RNA) where: Base-Base interactions energy: -469.484 where: short stacking energy: -194.286 Base-Backbone interact. energy: -1.059 local terms energy: -221.296288 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -693.148155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.148155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.203671 (E_RNA) where: Base-Base interactions energy: -470.934 where: short stacking energy: -200.846 Base-Backbone interact. energy: 0.836 local terms energy: -229.105784 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -62.644 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -902.150756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.150756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.545892 (E_RNA) where: Base-Base interactions energy: -621.844 where: short stacking energy: -275.979 Base-Backbone interact. energy: -0.357 local terms energy: -287.344217 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -91.268 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -871.447740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.447740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.418625 (E_RNA) where: Base-Base interactions energy: -606.064 where: short stacking energy: -266.728 Base-Backbone interact. energy: -0.834 local terms energy: -271.521406 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -85.759 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -862.126719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.126719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.673074 (E_RNA) where: Base-Base interactions energy: -588.277 where: short stacking energy: -248.540 Base-Backbone interact. energy: -4.029 local terms energy: -277.367118 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -77.828 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -840.648653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.648653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.934034 (E_RNA) where: Base-Base interactions energy: -586.506 where: short stacking energy: -249.051 Base-Backbone interact. energy: -0.486 local terms energy: -261.941794 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -74.187 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -815.075503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.075503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.882553 (E_RNA) where: Base-Base interactions energy: -552.957 where: short stacking energy: -243.823 Base-Backbone interact. energy: 0.112 local terms energy: -270.037537 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -79.035 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -722.528999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.528999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.484958 (E_RNA) where: Base-Base interactions energy: -501.081 where: short stacking energy: -210.594 Base-Backbone interact. energy: -2.834 local terms energy: -227.570005 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: 8.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -711.555881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.555881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.478027 (E_RNA) where: Base-Base interactions energy: -488.770 where: short stacking energy: -207.384 Base-Backbone interact. energy: -0.728 local terms energy: -222.979911 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -67.048 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -686.364244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.364244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.758645 (E_RNA) where: Base-Base interactions energy: -467.811 where: short stacking energy: -222.244 Base-Backbone interact. energy: -1.187 local terms energy: -219.760311 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -58.950 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -698.246356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.246356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.018987 (E_RNA) where: Base-Base interactions energy: -465.891 where: short stacking energy: -211.684 Base-Backbone interact. energy: -0.388 local terms energy: -234.740805 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -71.397 Dist. restrs. and SS energy: 2.773 (S_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: -660.257353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.257353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.119280 (E_RNA) where: Base-Base interactions energy: -460.048 where: short stacking energy: -188.604 Base-Backbone interact. energy: -0.418 local terms energy: -208.653610 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -906.244986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.244986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.479001 (E_RNA) where: Base-Base interactions energy: -624.872 where: short stacking energy: -278.018 Base-Backbone interact. energy: 0.184 local terms energy: -288.791147 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -87.523 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -871.120069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.120069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.020620 (E_RNA) where: Base-Base interactions energy: -618.847 where: short stacking energy: -269.878 Base-Backbone interact. energy: -0.475 local terms energy: -259.698272 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -79.407 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -847.223520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.223520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.378331 (E_RNA) where: Base-Base interactions energy: -576.688 where: short stacking energy: -259.791 Base-Backbone interact. energy: -1.231 local terms energy: -277.459345 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -78.257 Dist. restrs. and SS energy: 8.155 (S_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: 353 Temperature: 1.050000 Total energy: -840.943705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.943705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.557005 (E_RNA) where: Base-Base interactions energy: -588.070 where: short stacking energy: -252.833 Base-Backbone interact. energy: -0.770 local terms energy: -258.716939 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -80.350 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -827.996482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.996482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.490590 (E_RNA) where: Base-Base interactions energy: -577.497 where: short stacking energy: -241.564 Base-Backbone interact. energy: -0.591 local terms energy: -257.402906 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -83.267 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -728.808570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.808570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.147326 (E_RNA) where: Base-Base interactions energy: -501.120 where: short stacking energy: -218.185 Base-Backbone interact. energy: 0.367 local terms energy: -237.394279 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -69.580 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -726.408446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.408446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.752736 (E_RNA) where: Base-Base interactions energy: -475.888 where: short stacking energy: -213.497 Base-Backbone interact. energy: -0.185 local terms energy: -251.679776 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -677.563619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.563619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.884106 (E_RNA) where: Base-Base interactions energy: -463.122 where: short stacking energy: -206.545 Base-Backbone interact. energy: -0.260 local terms energy: -215.501800 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -652.112428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.112428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.917777 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -195.135 Base-Backbone interact. energy: -0.349 local terms energy: -214.939772 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -656.952199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.952199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.225450 (E_RNA) where: Base-Base interactions energy: -450.454 where: short stacking energy: -191.084 Base-Backbone interact. energy: -1.295 local terms energy: -213.476910 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -53.638 Dist. restrs. and SS energy: 8.273 (S_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: 354 Temperature: 0.900000 Total energy: -893.432734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.432734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.605000 (E_RNA) where: Base-Base interactions energy: -613.450 where: short stacking energy: -270.601 Base-Backbone interact. energy: -0.465 local terms energy: -284.690123 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -84.760 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -890.431129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.431129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.774139 (E_RNA) where: Base-Base interactions energy: -614.771 where: short stacking energy: -259.038 Base-Backbone interact. energy: -1.797 local terms energy: -281.206278 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -63.058 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -86.473 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -857.739843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.739843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.815855 (E_RNA) where: Base-Base interactions energy: -597.324 where: short stacking energy: -249.369 Base-Backbone interact. energy: -1.429 local terms energy: -267.063139 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -79.265 Dist. restrs. and SS energy: 8.076 (S_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: 354 Temperature: 1.050000 Total energy: -845.355268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.355268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.917377 (E_RNA) where: Base-Base interactions energy: -583.992 where: short stacking energy: -246.487 Base-Backbone interact. energy: 0.875 local terms energy: -270.801013 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -81.062 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -808.326782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.326782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.834187 (E_RNA) where: Base-Base interactions energy: -550.094 where: short stacking energy: -239.439 Base-Backbone interact. energy: -1.518 local terms energy: -264.222285 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -73.124 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -763.987878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.987878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.710065 (E_RNA) where: Base-Base interactions energy: -516.515 where: short stacking energy: -242.646 Base-Backbone interact. energy: 1.703 local terms energy: -257.898794 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -78.385 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -696.562052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.562052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.316201 (E_RNA) where: Base-Base interactions energy: -473.525 where: short stacking energy: -203.242 Base-Backbone interact. energy: -1.724 local terms energy: -223.067597 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -67.360 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -678.576379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.576379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.102898 (E_RNA) where: Base-Base interactions energy: -448.461 where: short stacking energy: -194.506 Base-Backbone interact. energy: -1.365 local terms energy: -230.276957 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -56.207 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -685.708899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.708899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.523982 (E_RNA) where: Base-Base interactions energy: -476.761 where: short stacking energy: -204.317 Base-Backbone interact. energy: 2.315 local terms energy: -213.077696 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -613.557148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.557148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.848625 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -171.075 Base-Backbone interact. energy: -2.553 local terms energy: -181.956827 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -898.600441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.600441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.201814 (E_RNA) where: Base-Base interactions energy: -628.869 where: short stacking energy: -273.554 Base-Backbone interact. energy: -0.553 local terms energy: -276.780089 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -83.632 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -878.505198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.505198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.267553 (E_RNA) where: Base-Base interactions energy: -615.925 where: short stacking energy: -259.884 Base-Backbone interact. energy: -1.118 local terms energy: -269.225218 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -867.020686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.020686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.457030 (E_RNA) where: Base-Base interactions energy: -618.370 where: short stacking energy: -253.067 Base-Backbone interact. energy: -0.724 local terms energy: -255.362832 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -75.843 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -841.147411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.147411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.972260 (E_RNA) where: Base-Base interactions energy: -589.617 where: short stacking energy: -251.432 Base-Backbone interact. energy: -1.551 local terms energy: -259.803628 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -85.820 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -812.367114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.367114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.807138 (E_RNA) where: Base-Base interactions energy: -565.178 where: short stacking energy: -245.566 Base-Backbone interact. energy: -0.686 local terms energy: -253.942195 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -77.153 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -706.004598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.004598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.052370 (E_RNA) where: Base-Base interactions energy: -469.744 where: short stacking energy: -227.853 Base-Backbone interact. energy: -0.060 local terms energy: -238.249160 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -68.932 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -745.166037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.166037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.725207 (E_RNA) where: Base-Base interactions energy: -519.415 where: short stacking energy: -219.371 Base-Backbone interact. energy: -0.691 local terms energy: -232.619020 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -713.385037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.385037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.299520 (E_RNA) where: Base-Base interactions energy: -487.823 where: short stacking energy: -214.341 Base-Backbone interact. energy: -0.379 local terms energy: -229.097676 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -680.215412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.215412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.159423 (E_RNA) where: Base-Base interactions energy: -452.667 where: short stacking energy: -193.575 Base-Backbone interact. energy: 1.832 local terms energy: -231.323851 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -60.744 Dist. restrs. and SS energy: 1.944 (S_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: -674.670486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.670486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.768663 (E_RNA) where: Base-Base interactions energy: -453.101 where: short stacking energy: -189.896 Base-Backbone interact. energy: -1.715 local terms energy: -220.952472 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -905.657125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.657125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.506855 (E_RNA) where: Base-Base interactions energy: -641.584 where: short stacking energy: -264.649 Base-Backbone interact. energy: -1.098 local terms energy: -269.823913 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -82.546 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -881.858080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.858080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.459905 (E_RNA) where: Base-Base interactions energy: -616.606 where: short stacking energy: -278.319 Base-Backbone interact. energy: -0.389 local terms energy: -273.464799 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -83.762 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -859.728337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.728337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.812428 (E_RNA) where: Base-Base interactions energy: -601.810 where: short stacking energy: -257.843 Base-Backbone interact. energy: -0.553 local terms energy: -265.450276 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -83.325 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -832.823064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.823064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.263134 (E_RNA) where: Base-Base interactions energy: -575.803 where: short stacking energy: -238.228 Base-Backbone interact. energy: -1.139 local terms energy: -263.321157 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -69.838 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -796.522951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.522951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.347667 (E_RNA) where: Base-Base interactions energy: -555.538 where: short stacking energy: -245.981 Base-Backbone interact. energy: 0.859 local terms energy: -247.669105 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -76.927 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -703.584315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.584315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.110700 (E_RNA) where: Base-Base interactions energy: -489.574 where: short stacking energy: -219.139 Base-Backbone interact. energy: -1.171 local terms energy: -214.365684 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -713.691938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.691938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.762314 (E_RNA) where: Base-Base interactions energy: -508.274 where: short stacking energy: -213.114 Base-Backbone interact. energy: -1.243 local terms energy: -212.245669 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -73.775 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -708.442007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.442007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.423609 (E_RNA) where: Base-Base interactions energy: -473.551 where: short stacking energy: -210.898 Base-Backbone interact. energy: -0.530 local terms energy: -239.341806 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -66.606 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -668.058844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.058844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.324518 (E_RNA) where: Base-Base interactions energy: -456.957 where: short stacking energy: -197.845 Base-Backbone interact. energy: -0.639 local terms energy: -212.728221 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -641.846153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.846153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.956238 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -176.935 Base-Backbone interact. energy: -0.708 local terms energy: -233.137399 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -59.535 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -910.708535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.708535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.175418 (E_RNA) where: Base-Base interactions energy: -633.432 where: short stacking energy: -274.797 Base-Backbone interact. energy: -1.126 local terms energy: -283.617404 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -83.782 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -871.657810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.657810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.867777 (E_RNA) where: Base-Base interactions energy: -620.602 where: short stacking energy: -254.828 Base-Backbone interact. energy: 1.092 local terms energy: -260.358179 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -79.898 Dist. restrs. and SS energy: 8.210 (S_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: 357 Temperature: 1.000000 Total energy: -847.462145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.462145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.805841 (E_RNA) where: Base-Base interactions energy: -588.305 where: short stacking energy: -232.143 Base-Backbone interact. energy: -1.018 local terms energy: -265.482917 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -76.016 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -828.587613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.587613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.881609 (E_RNA) where: Base-Base interactions energy: -583.892 where: short stacking energy: -246.068 Base-Backbone interact. energy: -1.512 local terms energy: -250.478271 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -74.926 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -792.633217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.633217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.693669 (E_RNA) where: Base-Base interactions energy: -536.965 where: short stacking energy: -241.060 Base-Backbone interact. energy: -0.638 local terms energy: -262.090666 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -79.712 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -748.013219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.013219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.898907 (E_RNA) where: Base-Base interactions energy: -516.626 where: short stacking energy: -217.575 Base-Backbone interact. energy: -0.370 local terms energy: -232.902622 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -73.201 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -679.692487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.692487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.204786 (E_RNA) where: Base-Base interactions energy: -464.720 where: short stacking energy: -211.379 Base-Backbone interact. energy: -0.348 local terms energy: -217.137027 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -677.099888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.099888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.363281 (E_RNA) where: Base-Base interactions energy: -483.694 where: short stacking energy: -207.509 Base-Backbone interact. energy: -0.286 local terms energy: -200.382674 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -653.370324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.370324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.587617 (E_RNA) where: Base-Base interactions energy: -448.012 where: short stacking energy: -190.643 Base-Backbone interact. energy: -0.121 local terms energy: -207.454953 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -675.693603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.693603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.814522 (E_RNA) where: Base-Base interactions energy: -465.434 where: short stacking energy: -193.875 Base-Backbone interact. energy: -0.537 local terms energy: -216.843110 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -66.499 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -914.667330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.667330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.656251 (E_RNA) where: Base-Base interactions energy: -634.862 where: short stacking energy: -267.788 Base-Backbone interact. energy: -0.358 local terms energy: -286.436316 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -89.579 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -882.479235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.479235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.242128 (E_RNA) where: Base-Base interactions energy: -619.052 where: short stacking energy: -248.465 Base-Backbone interact. energy: -0.224 local terms energy: -271.966892 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -84.459 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -846.830318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.830318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.444783 (E_RNA) where: Base-Base interactions energy: -584.504 where: short stacking energy: -244.917 Base-Backbone interact. energy: -0.167 local terms energy: -266.774273 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -76.747 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -852.948547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.948547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.396168 (E_RNA) where: Base-Base interactions energy: -601.809 where: short stacking energy: -255.689 Base-Backbone interact. energy: -0.867 local terms energy: -254.720322 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -75.536 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -782.445284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.445284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.606624 (E_RNA) where: Base-Base interactions energy: -522.026 where: short stacking energy: -235.667 Base-Backbone interact. energy: -1.418 local terms energy: -260.162780 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -77.826 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -751.982723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.982723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.621945 (E_RNA) where: Base-Base interactions energy: -507.812 where: short stacking energy: -225.103 Base-Backbone interact. energy: -1.026 local terms energy: -247.783442 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -738.023636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.023636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.763100 (E_RNA) where: Base-Base interactions energy: -500.217 where: short stacking energy: -218.521 Base-Backbone interact. energy: -0.337 local terms energy: -246.209664 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -67.658 Dist. restrs. and SS energy: 8.739 (S_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: 358 Temperature: 1.250000 Total energy: -686.634406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.634406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.049208 (E_RNA) where: Base-Base interactions energy: -462.626 where: short stacking energy: -189.582 Base-Backbone interact. energy: -1.694 local terms energy: -223.728280 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -59.034 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -688.534008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.534008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.947251 (E_RNA) where: Base-Base interactions energy: -469.732 where: short stacking energy: -200.436 Base-Backbone interact. energy: 0.669 local terms energy: -228.883827 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: 9.413 (S_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: 358 Temperature: 1.350000 Total energy: -656.698504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.698504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.979233 (E_RNA) where: Base-Base interactions energy: -447.652 where: short stacking energy: -182.823 Base-Backbone interact. energy: 0.089 local terms energy: -211.416210 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -901.345634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.345634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.897609 (E_RNA) where: Base-Base interactions energy: -622.042 where: short stacking energy: -275.228 Base-Backbone interact. energy: -0.680 local terms energy: -286.176123 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -85.409 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -879.697886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.697886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.886211 (E_RNA) where: Base-Base interactions energy: -618.123 where: short stacking energy: -259.891 Base-Backbone interact. energy: -0.216 local terms energy: -269.547099 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -85.038 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -859.868933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.868933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.669152 (E_RNA) where: Base-Base interactions energy: -601.410 where: short stacking energy: -264.643 Base-Backbone interact. energy: -0.870 local terms energy: -265.388557 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -81.137 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -802.624700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.624700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.687375 (E_RNA) where: Base-Base interactions energy: -551.998 where: short stacking energy: -257.684 Base-Backbone interact. energy: -0.170 local terms energy: -252.519662 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -76.605 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -829.531050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.531050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.822672 (E_RNA) where: Base-Base interactions energy: -585.487 where: short stacking energy: -245.664 Base-Backbone interact. energy: -0.848 local terms energy: -250.487776 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -76.863 Dist. restrs. and SS energy: 7.292 (S_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: 359 Temperature: 1.150000 Total energy: -740.771557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.771557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.412589 (E_RNA) where: Base-Base interactions energy: -501.379 where: short stacking energy: -214.167 Base-Backbone interact. energy: -0.513 local terms energy: -246.519946 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -69.706 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -732.269421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.269421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.963691 (E_RNA) where: Base-Base interactions energy: -495.778 where: short stacking energy: -215.188 Base-Backbone interact. energy: 0.163 local terms energy: -243.349308 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 6.694 (S_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: 359 Temperature: 1.250000 Total energy: -694.151017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.151017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.083516 (E_RNA) where: Base-Base interactions energy: -475.249 where: short stacking energy: -207.911 Base-Backbone interact. energy: -0.200 local terms energy: -219.634319 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -62.767 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -668.646014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.646014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.465285 (E_RNA) where: Base-Base interactions energy: -466.502 where: short stacking energy: -192.985 Base-Backbone interact. energy: -0.706 local terms energy: -203.257252 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -631.591147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.591147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.127721 (E_RNA) where: Base-Base interactions energy: -425.086 where: short stacking energy: -176.640 Base-Backbone interact. energy: -1.660 local terms energy: -209.381696 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -896.308109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.308109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.064655 (E_RNA) where: Base-Base interactions energy: -628.653 where: short stacking energy: -290.563 Base-Backbone interact. energy: -0.042 local terms energy: -275.369645 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -89.287 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -880.999730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.999730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.717757 (E_RNA) where: Base-Base interactions energy: -613.324 where: short stacking energy: -247.205 Base-Backbone interact. energy: 0.367 local terms energy: -276.760340 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -87.375 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. 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: -853.904911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.904911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.888278 (E_RNA) where: Base-Base interactions energy: -580.701 where: short stacking energy: -233.177 Base-Backbone interact. energy: -0.834 local terms energy: -279.352973 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -80.625 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -777.130834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.130834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.228303 (E_RNA) where: Base-Base interactions energy: -531.958 where: short stacking energy: -244.288 Base-Backbone interact. energy: -1.226 local terms energy: -246.043910 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -74.534 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -829.913721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.913721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.026017 (E_RNA) where: Base-Base interactions energy: -576.766 where: short stacking energy: -240.625 Base-Backbone interact. energy: -0.658 local terms energy: -260.602637 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -77.802 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -729.007495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.007495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.721113 (E_RNA) where: Base-Base interactions energy: -517.319 where: short stacking energy: -228.700 Base-Backbone interact. energy: -1.527 local terms energy: -216.874595 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -64.917 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -698.298137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.298137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.814315 (E_RNA) where: Base-Base interactions energy: -484.881 where: short stacking energy: -210.206 Base-Backbone interact. energy: 5.137 local terms energy: -220.070085 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -752.253680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.253680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.263197 (E_RNA) where: Base-Base interactions energy: -524.114 where: short stacking energy: -226.555 Base-Backbone interact. energy: -0.657 local terms energy: -233.492596 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -74.917 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -668.367827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.367827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.203236 (E_RNA) where: Base-Base interactions energy: -476.689 where: short stacking energy: -200.246 Base-Backbone interact. energy: -0.377 local terms energy: -194.137390 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -635.517567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.517567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.572127 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -174.345 Base-Backbone interact. energy: -0.593 local terms energy: -197.852362 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -907.133318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.133318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.572370 (E_RNA) where: Base-Base interactions energy: -633.107 where: short stacking energy: -273.797 Base-Backbone interact. energy: -1.047 local terms energy: -281.417816 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -87.481 Dist. restrs. and SS energy: 8.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -869.079900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.079900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.086984 (E_RNA) where: Base-Base interactions energy: -608.472 where: short stacking energy: -247.359 Base-Backbone interact. energy: -0.809 local terms energy: -266.805546 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -80.695 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -858.498432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.498432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.886331 (E_RNA) where: Base-Base interactions energy: -590.781 where: short stacking energy: -236.077 Base-Backbone interact. energy: -0.483 local terms energy: -273.622279 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -83.638 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -786.119397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.119397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.622829 (E_RNA) where: Base-Base interactions energy: -533.971 where: short stacking energy: -230.811 Base-Backbone interact. energy: -0.811 local terms energy: -252.840718 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -825.162922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.162922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.750558 (E_RNA) where: Base-Base interactions energy: -554.460 where: short stacking energy: -229.903 Base-Backbone interact. energy: -0.580 local terms energy: -279.709820 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -77.499 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -718.188151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.188151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.199642 (E_RNA) where: Base-Base interactions energy: -507.843 where: short stacking energy: -217.589 Base-Backbone interact. energy: 0.013 local terms energy: -212.369178 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -61.435 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -709.068843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.068843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.808483 (E_RNA) where: Base-Base interactions energy: -485.361 where: short stacking energy: -207.345 Base-Backbone interact. energy: -0.421 local terms energy: -229.026145 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -727.620389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.620389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.964842 (E_RNA) where: Base-Base interactions energy: -498.246 where: short stacking energy: -216.516 Base-Backbone interact. energy: 1.693 local terms energy: -238.411518 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -680.636157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.636157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.047974 (E_RNA) where: Base-Base interactions energy: -452.360 where: short stacking energy: -194.080 Base-Backbone interact. energy: -0.634 local terms energy: -230.053706 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -616.616590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.616590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.322424 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -191.291 Base-Backbone interact. energy: -0.329 local terms energy: -193.094444 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -900.046706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.046706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.293955 (E_RNA) where: Base-Base interactions energy: -624.499 where: short stacking energy: -275.428 Base-Backbone interact. energy: -0.463 local terms energy: -282.332371 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -85.585 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -873.108283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.108283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.978708 (E_RNA) where: Base-Base interactions energy: -600.211 where: short stacking energy: -256.303 Base-Backbone interact. energy: -0.181 local terms energy: -279.586284 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -857.571885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.571885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.066321 (E_RNA) where: Base-Base interactions energy: -609.944 where: short stacking energy: -247.469 Base-Backbone interact. energy: -0.587 local terms energy: -254.535008 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -75.803 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -796.131990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.131990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.098986 (E_RNA) where: Base-Base interactions energy: -552.630 where: short stacking energy: -239.352 Base-Backbone interact. energy: -1.455 local terms energy: -244.013638 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -74.862 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -814.687442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.687442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.070737 (E_RNA) where: Base-Base interactions energy: -578.135 where: short stacking energy: -237.076 Base-Backbone interact. energy: -0.224 local terms energy: -243.712272 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -73.762 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -708.386135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.386135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.509841 (E_RNA) where: Base-Base interactions energy: -497.331 where: short stacking energy: -215.301 Base-Backbone interact. energy: 4.221 local terms energy: -221.399973 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -62.025 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -736.346716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.346716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.917038 (E_RNA) where: Base-Base interactions energy: -508.905 where: short stacking energy: -226.636 Base-Backbone interact. energy: -0.569 local terms energy: -234.442356 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -70.291 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -709.823242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.823242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.001494 (E_RNA) where: Base-Base interactions energy: -492.168 where: short stacking energy: -191.103 Base-Backbone interact. energy: -1.309 local terms energy: -224.524749 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -660.782586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.782586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.764705 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -193.244 Base-Backbone interact. energy: 0.508 local terms energy: -244.133582 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -58.694 Dist. restrs. and SS energy: 1.982 (S_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: 362 Temperature: 1.350000 Total energy: -603.283508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.283508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.036442 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -181.294 Base-Backbone interact. energy: -0.842 local terms energy: -186.927351 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -892.328160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.328160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.003758 (E_RNA) where: Base-Base interactions energy: -613.443 where: short stacking energy: -262.445 Base-Backbone interact. energy: -0.786 local terms energy: -285.774762 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -83.657 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. 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: -870.984489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.984489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.785649 (E_RNA) where: Base-Base interactions energy: -603.920 where: short stacking energy: -254.541 Base-Backbone interact. energy: -0.174 local terms energy: -273.691919 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -849.512680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.512680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.123063 (E_RNA) where: Base-Base interactions energy: -591.680 where: short stacking energy: -252.334 Base-Backbone interact. energy: 2.050 local terms energy: -267.493225 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -79.048 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -847.769116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.769116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.004164 (E_RNA) where: Base-Base interactions energy: -597.504 where: short stacking energy: -246.664 Base-Backbone interact. energy: -0.330 local terms energy: -257.170722 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -78.708 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -748.952690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.952690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.284337 (E_RNA) where: Base-Base interactions energy: -502.227 where: short stacking energy: -218.275 Base-Backbone interact. energy: -0.458 local terms energy: -247.599248 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -64.714 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -754.775404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.775404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.050778 (E_RNA) where: Base-Base interactions energy: -520.553 where: short stacking energy: -231.773 Base-Backbone interact. energy: -0.310 local terms energy: -240.187232 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -74.617 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -667.309220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.309220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.040007 (E_RNA) where: Base-Base interactions energy: -461.338 where: short stacking energy: -197.660 Base-Backbone interact. energy: -0.800 local terms energy: -211.902416 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -691.384796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.384796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.657359 (E_RNA) where: Base-Base interactions energy: -480.597 where: short stacking energy: -195.394 Base-Backbone interact. energy: -0.438 local terms energy: -217.622174 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -658.543284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.543284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.280402 (E_RNA) where: Base-Base interactions energy: -458.666 where: short stacking energy: -186.737 Base-Backbone interact. energy: -0.655 local terms energy: -207.959094 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -59.496 Dist. restrs. and SS energy: 8.737 (S_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: 363 Temperature: 1.350000 Total energy: -618.522683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.522683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.236933 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -173.739 Base-Backbone interact. energy: -0.551 local terms energy: -189.619022 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -892.127116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.127116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.695752 (E_RNA) where: Base-Base interactions energy: -613.487 where: short stacking energy: -254.719 Base-Backbone interact. energy: -0.433 local terms energy: -285.775953 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -80.973 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -874.091119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.091119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.341049 (E_RNA) where: Base-Base interactions energy: -609.977 where: short stacking energy: -263.044 Base-Backbone interact. energy: -0.294 local terms energy: -271.070109 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -75.700 Dist. restrs. and SS energy: 7.250 (S_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: 364 Temperature: 1.000000 Total energy: -852.907309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.907309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.277854 (E_RNA) where: Base-Base interactions energy: -588.362 where: short stacking energy: -266.628 Base-Backbone interact. energy: -1.722 local terms energy: -270.193333 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -82.769 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -843.679522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.679522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.637776 (E_RNA) where: Base-Base interactions energy: -582.310 where: short stacking energy: -236.678 Base-Backbone interact. energy: -0.206 local terms energy: -269.121653 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -77.699 Dist. restrs. and SS energy: 7.958 (S_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: 364 Temperature: 1.100000 Total energy: -763.801320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.801320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.246683 (E_RNA) where: Base-Base interactions energy: -522.751 where: short stacking energy: -224.333 Base-Backbone interact. energy: -1.017 local terms energy: -247.478562 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -74.733 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -745.543686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.543686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.313276 (E_RNA) where: Base-Base interactions energy: -496.756 where: short stacking energy: -216.127 Base-Backbone interact. energy: -0.213 local terms energy: -256.344290 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -718.094001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.094001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.351140 (E_RNA) where: Base-Base interactions energy: -500.464 where: short stacking energy: -230.362 Base-Backbone interact. energy: -0.732 local terms energy: -224.155322 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -72.543 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -630.806471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.806471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.520632 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -188.410 Base-Backbone interact. energy: 0.255 local terms energy: -213.481877 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -683.406320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.406320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.735872 (E_RNA) where: Base-Base interactions energy: -466.914 where: short stacking energy: -194.180 Base-Backbone interact. energy: 0.073 local terms energy: -223.894945 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -63.350 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -610.292580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.292580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.442628 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -175.282 Base-Backbone interact. energy: 2.390 local terms energy: -187.630045 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -896.097121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.097121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.856666 (E_RNA) where: Base-Base interactions energy: -618.371 where: short stacking energy: -271.214 Base-Backbone interact. energy: -0.458 local terms energy: -285.027955 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -85.399 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -873.851671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.851671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.607491 (E_RNA) where: Base-Base interactions energy: -613.867 where: short stacking energy: -261.021 Base-Backbone interact. energy: -0.026 local terms energy: -267.714626 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -84.628 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -858.762575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.762575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.947975 (E_RNA) where: Base-Base interactions energy: -598.116 where: short stacking energy: -248.372 Base-Backbone interact. energy: -0.137 local terms energy: -268.694242 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -82.547 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -857.350871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.350871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.196532 (E_RNA) where: Base-Base interactions energy: -600.152 where: short stacking energy: -257.539 Base-Backbone interact. energy: -1.139 local terms energy: -262.905643 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -78.700 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -770.884554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.884554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.441850 (E_RNA) where: Base-Base interactions energy: -532.597 where: short stacking energy: -217.946 Base-Backbone interact. energy: -0.372 local terms energy: -245.472299 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -750.412823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.412823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.869124 (E_RNA) where: Base-Base interactions energy: -511.050 where: short stacking energy: -219.708 Base-Backbone interact. energy: -0.018 local terms energy: -247.801910 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -72.960 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -717.938324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.938324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.393155 (E_RNA) where: Base-Base interactions energy: -493.247 where: short stacking energy: -217.547 Base-Backbone interact. energy: -0.577 local terms energy: -229.569548 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -684.344224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.344224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.361588 (E_RNA) where: Base-Base interactions energy: -464.208 where: short stacking energy: -206.172 Base-Backbone interact. energy: -0.066 local terms energy: -227.087560 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -635.267918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.267918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.614773 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -182.639 Base-Backbone interact. energy: -0.701 local terms energy: -212.009867 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -54.034 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -623.579961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.579961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.341148 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -169.615 Base-Backbone interact. energy: 0.319 local terms energy: -209.911163 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -883.597170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.597170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.751129 (E_RNA) where: Base-Base interactions energy: -612.418 where: short stacking energy: -266.586 Base-Backbone interact. energy: -0.060 local terms energy: -279.273048 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -87.057 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -866.103178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.103178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.813889 (E_RNA) where: Base-Base interactions energy: -593.525 where: short stacking energy: -257.014 Base-Backbone interact. energy: -0.230 local terms energy: -281.058909 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -80.081 Dist. restrs. and SS energy: 8.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -857.689479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.689479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.333109 (E_RNA) where: Base-Base interactions energy: -588.192 where: short stacking energy: -258.894 Base-Backbone interact. energy: -2.228 local terms energy: -274.912754 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -85.198 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -863.611333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.611333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.277226 (E_RNA) where: Base-Base interactions energy: -608.139 where: short stacking energy: -260.839 Base-Backbone interact. energy: -0.736 local terms energy: -261.402380 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -82.528 Dist. restrs. and SS energy: 6.666 (S_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: 366 Temperature: 1.100000 Total energy: -781.995600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.995600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.441312 (E_RNA) where: Base-Base interactions energy: -549.529 where: short stacking energy: -241.805 Base-Backbone interact. energy: 3.260 local terms energy: -243.172823 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -70.459 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -800.984950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.984950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.796674 (E_RNA) where: Base-Base interactions energy: -572.534 where: short stacking energy: -254.762 Base-Backbone interact. energy: 1.137 local terms energy: -237.399714 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -83.029 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -711.846185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.846185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.891158 (E_RNA) where: Base-Base interactions energy: -480.222 where: short stacking energy: -193.956 Base-Backbone interact. energy: -0.098 local terms energy: -237.570779 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -66.771 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -725.004579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.004579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.727340 (E_RNA) where: Base-Base interactions energy: -503.247 where: short stacking energy: -215.294 Base-Backbone interact. energy: -0.575 local terms energy: -226.906232 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -659.033773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.033773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.151768 (E_RNA) where: Base-Base interactions energy: -442.422 where: short stacking energy: -187.185 Base-Backbone interact. energy: -0.495 local terms energy: -218.235115 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -646.572559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.572559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.350410 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -191.199 Base-Backbone interact. energy: -0.904 local terms energy: -211.903652 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -62.876 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -898.354556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.354556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.585784 (E_RNA) where: Base-Base interactions energy: -625.356 where: short stacking energy: -280.904 Base-Backbone interact. energy: -1.277 local terms energy: -278.953334 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -44.973 tors. eta vs tors. theta energy: -89.216 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -880.920770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.920770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.534542 (E_RNA) where: Base-Base interactions energy: -610.251 where: short stacking energy: -262.043 Base-Backbone interact. energy: -1.417 local terms energy: -275.866689 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -80.108 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -859.316016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.316016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.621641 (E_RNA) where: Base-Base interactions energy: -602.111 where: short stacking energy: -260.130 Base-Backbone interact. energy: 0.701 local terms energy: -267.211750 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -80.459 Dist. restrs. and SS energy: 9.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -846.538554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.538554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.698882 (E_RNA) where: Base-Base interactions energy: -587.701 where: short stacking energy: -239.852 Base-Backbone interact. energy: -1.331 local terms energy: -264.667628 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -79.623 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -781.062041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.062041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.117905 (E_RNA) where: Base-Base interactions energy: -553.927 where: short stacking energy: -234.207 Base-Backbone interact. energy: -0.226 local terms energy: -235.965418 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -73.718 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -756.448340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.448340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.256702 (E_RNA) where: Base-Base interactions energy: -544.370 where: short stacking energy: -234.332 Base-Backbone interact. energy: 0.107 local terms energy: -218.993632 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -69.246 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -726.049561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.049561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.333189 (E_RNA) where: Base-Base interactions energy: -500.764 where: short stacking energy: -211.673 Base-Backbone interact. energy: -0.136 local terms energy: -232.433895 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -724.458948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.458948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.287733 (E_RNA) where: Base-Base interactions energy: -496.009 where: short stacking energy: -207.921 Base-Backbone interact. energy: -0.148 local terms energy: -236.131415 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -641.875295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.875295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.342202 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -201.996 Base-Backbone interact. energy: -0.610 local terms energy: -212.754676 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -591.036153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.036153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.367767 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -153.156 Base-Backbone interact. energy: -2.533 local terms energy: -182.608158 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -900.317723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.317723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.486355 (E_RNA) where: Base-Base interactions energy: -633.931 where: short stacking energy: -269.462 Base-Backbone interact. energy: -0.272 local terms energy: -273.284224 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -84.110 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -877.176172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.176172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.264499 (E_RNA) where: Base-Base interactions energy: -620.339 where: short stacking energy: -264.770 Base-Backbone interact. energy: -1.236 local terms energy: -262.689493 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -81.583 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -854.580658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.580658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.825751 (E_RNA) where: Base-Base interactions energy: -584.441 where: short stacking energy: -265.535 Base-Backbone interact. energy: -0.019 local terms energy: -277.365240 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -84.789 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -850.245715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.245715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.131890 (E_RNA) where: Base-Base interactions energy: -585.825 where: short stacking energy: -258.325 Base-Backbone interact. energy: -0.183 local terms energy: -272.123792 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -79.423 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -759.610178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.610178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.724676 (E_RNA) where: Base-Base interactions energy: -528.476 where: short stacking energy: -228.551 Base-Backbone interact. energy: 2.263 local terms energy: -241.511412 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -69.388 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -748.168914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.168914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.830508 (E_RNA) where: Base-Base interactions energy: -514.542 where: short stacking energy: -211.751 Base-Backbone interact. energy: 1.339 local terms energy: -241.626916 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -748.191282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.191282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.003980 (E_RNA) where: Base-Base interactions energy: -519.036 where: short stacking energy: -224.064 Base-Backbone interact. energy: -0.715 local terms energy: -236.253049 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -708.231634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.231634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.015265 (E_RNA) where: Base-Base interactions energy: -489.300 where: short stacking energy: -215.091 Base-Backbone interact. energy: 0.227 local terms energy: -226.942172 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -69.717 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -636.526321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.526321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.177674 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -181.218 Base-Backbone interact. energy: 0.805 local terms energy: -215.790968 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -615.673352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.673352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.018650 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -178.257 Base-Backbone interact. energy: -0.943 local terms energy: -205.896253 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -912.470184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.470184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.096003 (E_RNA) where: Base-Base interactions energy: -623.005 where: short stacking energy: -271.926 Base-Backbone interact. energy: -0.452 local terms energy: -295.638366 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -63.002 flat angles P-C4'-P energy: -47.036 tors. eta vs tors. theta energy: -85.010 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -892.070867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.070867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.906442 (E_RNA) where: Base-Base interactions energy: -621.806 where: short stacking energy: -258.974 Base-Backbone interact. energy: -1.435 local terms energy: -276.665811 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -85.309 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -860.351787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.351787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.088468 (E_RNA) where: Base-Base interactions energy: -592.205 where: short stacking energy: -249.058 Base-Backbone interact. energy: -0.780 local terms energy: -275.102893 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -87.231 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -851.687382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.687382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.522157 (E_RNA) where: Base-Base interactions energy: -599.725 where: short stacking energy: -241.927 Base-Backbone interact. energy: -1.062 local terms energy: -257.734805 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -81.245 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -761.567602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.567602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.604595 (E_RNA) where: Base-Base interactions energy: -513.123 where: short stacking energy: -223.185 Base-Backbone interact. energy: -0.578 local terms energy: -252.903834 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -71.262 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. 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: -750.022260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.022260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.475126 (E_RNA) where: Base-Base interactions energy: -537.580 where: short stacking energy: -215.704 Base-Backbone interact. energy: -0.063 local terms energy: -219.832623 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -59.559 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -716.354181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.354181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.564517 (E_RNA) where: Base-Base interactions energy: -489.375 where: short stacking energy: -191.592 Base-Backbone interact. energy: -0.749 local terms energy: -232.440644 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -680.293645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.293645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.252003 (E_RNA) where: Base-Base interactions energy: -491.881 where: short stacking energy: -207.640 Base-Backbone interact. energy: -0.627 local terms energy: -194.744039 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -629.929690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.929690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.880409 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -180.721 Base-Backbone interact. energy: 2.289 local terms energy: -207.685987 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -646.705455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.705455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.328275 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -191.040 Base-Backbone interact. energy: 1.162 local terms energy: -223.041183 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -60.426 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -897.153347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.153347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.784222 (E_RNA) where: Base-Base interactions energy: -610.823 where: short stacking energy: -267.733 Base-Backbone interact. energy: -0.829 local terms energy: -292.131575 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -83.636 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -872.698050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.698050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.483019 (E_RNA) where: Base-Base interactions energy: -609.878 where: short stacking energy: -254.686 Base-Backbone interact. energy: -0.967 local terms energy: -269.637886 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -80.927 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -851.984787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.984787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.758785 (E_RNA) where: Base-Base interactions energy: -599.210 where: short stacking energy: -259.069 Base-Backbone interact. energy: 0.667 local terms energy: -261.215444 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -847.219983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.219983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.039541 (E_RNA) where: Base-Base interactions energy: -613.850 where: short stacking energy: -241.480 Base-Backbone interact. energy: -0.800 local terms energy: -240.389451 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -757.822314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.822314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.133496 (E_RNA) where: Base-Base interactions energy: -522.102 where: short stacking energy: -220.408 Base-Backbone interact. energy: -0.231 local terms energy: -241.800478 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -764.682686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.682686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.452256 (E_RNA) where: Base-Base interactions energy: -523.255 where: short stacking energy: -209.688 Base-Backbone interact. energy: -0.460 local terms energy: -247.737056 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -67.779 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -732.869120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.869120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.822978 (E_RNA) where: Base-Base interactions energy: -506.554 where: short stacking energy: -220.606 Base-Backbone interact. energy: 3.503 local terms energy: -235.771609 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -66.516 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -708.180184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.180184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.455364 (E_RNA) where: Base-Base interactions energy: -472.901 where: short stacking energy: -192.630 Base-Backbone interact. energy: 0.007 local terms energy: -242.561836 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -68.428 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -654.977114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.977114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.727609 (E_RNA) where: Base-Base interactions energy: -449.952 where: short stacking energy: -195.746 Base-Backbone interact. energy: -0.635 local terms energy: -208.140821 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -63.489 Dist. restrs. and SS energy: 3.750 (S_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: 370 Temperature: 1.350000 Total energy: -638.576801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.576801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.093792 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -163.821 Base-Backbone interact. energy: -1.851 local terms energy: -218.240543 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -893.195444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.195444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.926448 (E_RNA) where: Base-Base interactions energy: -609.991 where: short stacking energy: -261.942 Base-Backbone interact. energy: -0.959 local terms energy: -288.977124 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -81.307 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -874.580228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.580228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.668827 (E_RNA) where: Base-Base interactions energy: -604.116 where: short stacking energy: -259.528 Base-Backbone interact. energy: -0.749 local terms energy: -276.803606 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -85.117 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -851.897113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.897113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.827769 (E_RNA) where: Base-Base interactions energy: -583.131 where: short stacking energy: -250.735 Base-Backbone interact. energy: -1.043 local terms energy: -274.653995 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -854.118666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.118666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.429412 (E_RNA) where: Base-Base interactions energy: -590.788 where: short stacking energy: -246.547 Base-Backbone interact. energy: -1.409 local terms energy: -269.231868 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -82.326 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -778.726039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.726039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.434788 (E_RNA) where: Base-Base interactions energy: -525.816 where: short stacking energy: -236.949 Base-Backbone interact. energy: 1.015 local terms energy: -261.633997 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -72.958 Dist. restrs. and SS energy: 7.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -765.010383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.010383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.123770 (E_RNA) where: Base-Base interactions energy: -537.744 where: short stacking energy: -223.919 Base-Backbone interact. energy: -0.279 local terms energy: -233.100631 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -65.845 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -726.228958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.228958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.149113 (E_RNA) where: Base-Base interactions energy: -487.277 where: short stacking energy: -222.571 Base-Backbone interact. energy: -0.723 local terms energy: -245.149224 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -74.139 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -704.538868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.538868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.154323 (E_RNA) where: Base-Base interactions energy: -475.726 where: short stacking energy: -208.500 Base-Backbone interact. energy: 1.682 local terms energy: -232.110416 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -66.936 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -654.458009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.458009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.641289 (E_RNA) where: Base-Base interactions energy: -453.011 where: short stacking energy: -181.570 Base-Backbone interact. energy: 0.712 local terms energy: -211.342496 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -58.283 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -612.178952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.178952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.773760 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -167.315 Base-Backbone interact. energy: 3.157 local terms energy: -202.527413 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -53.761 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -889.256024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.256024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.029725 (E_RNA) where: Base-Base interactions energy: -613.376 where: short stacking energy: -263.380 Base-Backbone interact. energy: -2.300 local terms energy: -280.353727 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -45.624 tors. eta vs tors. theta energy: -81.128 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -862.023061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.023061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.312734 (E_RNA) where: Base-Base interactions energy: -607.052 where: short stacking energy: -266.990 Base-Backbone interact. energy: -0.430 local terms energy: -261.830676 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -81.731 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -856.524897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.524897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.421090 (E_RNA) where: Base-Base interactions energy: -594.130 where: short stacking energy: -251.352 Base-Backbone interact. energy: 0.475 local terms energy: -270.765686 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -75.791 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -846.619373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.619373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.586036 (E_RNA) where: Base-Base interactions energy: -580.234 where: short stacking energy: -250.713 Base-Backbone interact. energy: -0.194 local terms energy: -274.157913 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -63.625 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -81.412 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -814.874725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.874725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.356010 (E_RNA) where: Base-Base interactions energy: -571.621 where: short stacking energy: -245.370 Base-Backbone interact. energy: -0.139 local terms energy: -249.596566 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -77.557 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -756.996283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.996283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.873860 (E_RNA) where: Base-Base interactions energy: -526.079 where: short stacking energy: -224.733 Base-Backbone interact. energy: -0.597 local terms energy: -238.197623 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -67.517 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -721.206845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.206845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.081883 (E_RNA) where: Base-Base interactions energy: -497.841 where: short stacking energy: -217.549 Base-Backbone interact. energy: -0.227 local terms energy: -229.013524 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -716.331228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.331228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.035955 (E_RNA) where: Base-Base interactions energy: -483.379 where: short stacking energy: -201.158 Base-Backbone interact. energy: -0.527 local terms energy: -234.129687 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -633.964497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.964497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.278852 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -178.174 Base-Backbone interact. energy: -1.424 local terms energy: -221.695719 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -626.904314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.904314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.510611 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -176.975 Base-Backbone interact. energy: -1.207 local terms energy: -202.099869 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: 9.606 (S_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: 373 Temperature: 0.900000 Total energy: -896.230906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.230906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.038561 (E_RNA) where: Base-Base interactions energy: -624.173 where: short stacking energy: -260.948 Base-Backbone interact. energy: -1.743 local terms energy: -278.122736 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -88.071 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -872.644430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.644430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.888793 (E_RNA) where: Base-Base interactions energy: -596.839 where: short stacking energy: -260.086 Base-Backbone interact. energy: -0.080 local terms energy: -282.969496 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -59.443 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -84.649 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -851.266803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.266803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.515491 (E_RNA) where: Base-Base interactions energy: -576.140 where: short stacking energy: -249.779 Base-Backbone interact. energy: 3.733 local terms energy: -286.107955 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -81.702 Dist. restrs. and SS energy: 7.249 (S_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: -829.301697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.301697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.578858 (E_RNA) where: Base-Base interactions energy: -580.539 where: short stacking energy: -254.885 Base-Backbone interact. energy: -0.360 local terms energy: -255.679647 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -78.348 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -809.484352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.484352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.853778 (E_RNA) where: Base-Base interactions energy: -574.429 where: short stacking energy: -242.456 Base-Backbone interact. energy: -0.438 local terms energy: -241.986793 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -74.865 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -747.269219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.269219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.765118 (E_RNA) where: Base-Base interactions energy: -517.199 where: short stacking energy: -224.659 Base-Backbone interact. energy: -0.369 local terms energy: -237.196828 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -68.686 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -717.840020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.840020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.719110 (E_RNA) where: Base-Base interactions energy: -499.683 where: short stacking energy: -221.731 Base-Backbone interact. energy: -0.523 local terms energy: -224.512835 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -71.446 Dist. restrs. and SS energy: 6.879 (S_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: 373 Temperature: 1.250000 Total energy: -681.293720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.293720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.866706 (E_RNA) where: Base-Base interactions energy: -462.461 where: short stacking energy: -190.264 Base-Backbone interact. energy: -0.276 local terms energy: -221.129006 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -666.303132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.303132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.178737 (E_RNA) where: Base-Base interactions energy: -450.586 where: short stacking energy: -203.166 Base-Backbone interact. energy: -0.729 local terms energy: -216.864101 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -643.189324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.189324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.137608 (E_RNA) where: Base-Base interactions energy: -458.671 where: short stacking energy: -190.075 Base-Backbone interact. energy: 0.789 local terms energy: -192.255960 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -887.423026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.423026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.475948 (E_RNA) where: Base-Base interactions energy: -610.032 where: short stacking energy: -275.603 Base-Backbone interact. energy: -0.712 local terms energy: -282.731341 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -84.884 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -876.668630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.668630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.537926 (E_RNA) where: Base-Base interactions energy: -608.665 where: short stacking energy: -263.910 Base-Backbone interact. energy: 0.230 local terms energy: -275.103574 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -84.258 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -886.353774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.353774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.690748 (E_RNA) where: Base-Base interactions energy: -617.359 where: short stacking energy: -263.452 Base-Backbone interact. energy: 0.255 local terms energy: -277.586481 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -84.670 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -829.209699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.209699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.087375 (E_RNA) where: Base-Base interactions energy: -577.371 where: short stacking energy: -249.720 Base-Backbone interact. energy: -0.988 local terms energy: -257.728371 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -76.781 Dist. restrs. and SS energy: 6.878 (S_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: 374 Temperature: 1.100000 Total energy: -792.332644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.332644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.725612 (E_RNA) where: Base-Base interactions energy: -556.431 where: short stacking energy: -249.611 Base-Backbone interact. energy: -0.302 local terms energy: -242.992718 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -76.078 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -750.859665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.859665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.899171 (E_RNA) where: Base-Base interactions energy: -522.234 where: short stacking energy: -230.061 Base-Backbone interact. energy: -0.377 local terms energy: -234.289077 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -72.605 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -724.640617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.640617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.609868 (E_RNA) where: Base-Base interactions energy: -498.602 where: short stacking energy: -212.331 Base-Backbone interact. energy: -0.839 local terms energy: -233.169032 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -67.129 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -666.595494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.595494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.304699 (E_RNA) where: Base-Base interactions energy: -459.239 where: short stacking energy: -195.920 Base-Backbone interact. energy: -0.030 local terms energy: -209.034903 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -669.802791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.802791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.510101 (E_RNA) where: Base-Base interactions energy: -449.853 where: short stacking energy: -199.313 Base-Backbone interact. energy: -0.154 local terms energy: -225.502477 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: 5.707 (S_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: 374 Temperature: 1.350000 Total energy: -638.636837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.636837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.276410 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -205.919 Base-Backbone interact. energy: -0.166 local terms energy: -202.512128 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -880.493664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.493664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.017295 (E_RNA) where: Base-Base interactions energy: -607.142 where: short stacking energy: -274.077 Base-Backbone interact. energy: 0.901 local terms energy: -280.776778 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -82.469 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -891.628025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.628025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.450381 (E_RNA) where: Base-Base interactions energy: -622.885 where: short stacking energy: -277.192 Base-Backbone interact. energy: -0.143 local terms energy: -275.421929 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -84.312 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -878.564895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.564895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.383200 (E_RNA) where: Base-Base interactions energy: -622.938 where: short stacking energy: -259.160 Base-Backbone interact. energy: 1.112 local terms energy: -263.557572 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -77.550 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -837.180154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.180154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.139091 (E_RNA) where: Base-Base interactions energy: -569.903 where: short stacking energy: -233.097 Base-Backbone interact. energy: -0.762 local terms energy: -273.474128 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -82.360 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -819.916198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.916198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.304251 (E_RNA) where: Base-Base interactions energy: -558.817 where: short stacking energy: -237.541 Base-Backbone interact. energy: -0.783 local terms energy: -267.703972 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -72.036 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -744.752567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.752567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.170653 (E_RNA) where: Base-Base interactions energy: -502.779 where: short stacking energy: -219.567 Base-Backbone interact. energy: 1.100 local terms energy: -252.492186 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -78.054 Dist. restrs. and SS energy: 9.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -738.013512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.013512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.477011 (E_RNA) where: Base-Base interactions energy: -501.719 where: short stacking energy: -226.048 Base-Backbone interact. energy: -1.158 local terms energy: -243.600510 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -75.128 Dist. restrs. and SS energy: 8.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -699.700609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.700609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.127666 (E_RNA) where: Base-Base interactions energy: -465.322 where: short stacking energy: -199.424 Base-Backbone interact. energy: 2.356 local terms energy: -239.161343 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -57.478 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -644.948889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.948889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.602174 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -183.488 Base-Backbone interact. energy: -0.303 local terms energy: -210.110544 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -643.452348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.452348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.670659 (E_RNA) where: Base-Base interactions energy: -442.850 where: short stacking energy: -191.732 Base-Backbone interact. energy: -0.051 local terms energy: -201.769407 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -879.905954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.905954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.902111 (E_RNA) where: Base-Base interactions energy: -611.669 where: short stacking energy: -271.537 Base-Backbone interact. energy: -0.133 local terms energy: -275.100134 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -85.495 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -878.266005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.266005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.856410 (E_RNA) where: Base-Base interactions energy: -607.192 where: short stacking energy: -265.889 Base-Backbone interact. energy: -0.231 local terms energy: -278.434017 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -84.760 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -873.536208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.536208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.170965 (E_RNA) where: Base-Base interactions energy: -605.961 where: short stacking energy: -258.588 Base-Backbone interact. energy: -1.042 local terms energy: -273.167177 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -45.972 tors. eta vs tors. theta energy: -80.956 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -852.106098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.106098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.777720 (E_RNA) where: Base-Base interactions energy: -601.538 where: short stacking energy: -253.165 Base-Backbone interact. energy: -0.538 local terms energy: -256.701807 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -77.535 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -821.538137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.538137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.770753 (E_RNA) where: Base-Base interactions energy: -578.130 where: short stacking energy: -248.101 Base-Backbone interact. energy: -0.815 local terms energy: -250.825972 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -78.392 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -733.709544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.709544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.920899 (E_RNA) where: Base-Base interactions energy: -499.341 where: short stacking energy: -216.818 Base-Backbone interact. energy: -0.385 local terms energy: -243.195217 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -740.237702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.237702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.017895 (E_RNA) where: Base-Base interactions energy: -507.495 where: short stacking energy: -212.901 Base-Backbone interact. energy: -1.505 local terms energy: -238.017459 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -659.329472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.329472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.326025 (E_RNA) where: Base-Base interactions energy: -454.637 where: short stacking energy: -200.345 Base-Backbone interact. energy: -1.774 local terms energy: -204.914450 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -638.114382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.114382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.976611 (E_RNA) where: Base-Base interactions energy: -427.333 where: short stacking energy: -182.893 Base-Backbone interact. energy: -1.254 local terms energy: -211.389267 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -637.744773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.744773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.658775 (E_RNA) where: Base-Base interactions energy: -444.794 where: short stacking energy: -182.710 Base-Backbone interact. energy: -2.064 local terms energy: -194.800054 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -894.223169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.223169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.285756 (E_RNA) where: Base-Base interactions energy: -624.540 where: short stacking energy: -272.486 Base-Backbone interact. energy: -1.066 local terms energy: -276.678973 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -66.595 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -82.154 Dist. restrs. and SS energy: 8.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -882.051596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.051596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.671000 (E_RNA) where: Base-Base interactions energy: -603.171 where: short stacking energy: -254.685 Base-Backbone interact. energy: -0.527 local terms energy: -285.973525 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -78.620 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -858.084622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.084622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.248965 (E_RNA) where: Base-Base interactions energy: -611.882 where: short stacking energy: -268.034 Base-Backbone interact. energy: -0.316 local terms energy: -254.050776 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -79.219 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -840.177897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.177897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.476311 (E_RNA) where: Base-Base interactions energy: -579.234 where: short stacking energy: -257.035 Base-Backbone interact. energy: -0.234 local terms energy: -270.007921 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: 9.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -797.780257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.780257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.971856 (E_RNA) where: Base-Base interactions energy: -554.188 where: short stacking energy: -245.400 Base-Backbone interact. energy: -1.778 local terms energy: -247.005951 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -75.177 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -756.915592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.915592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.529808 (E_RNA) where: Base-Base interactions energy: -520.008 where: short stacking energy: -210.669 Base-Backbone interact. energy: -0.356 local terms energy: -244.166298 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -727.002380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.002380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.403344 (E_RNA) where: Base-Base interactions energy: -496.396 where: short stacking energy: -213.862 Base-Backbone interact. energy: -3.055 local terms energy: -234.952360 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -69.189 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -692.053885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.053885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.457394 (E_RNA) where: Base-Base interactions energy: -494.299 where: short stacking energy: -191.530 Base-Backbone interact. energy: -0.475 local terms energy: -198.683491 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -652.895501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.895501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.493500 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -196.136 Base-Backbone interact. energy: -1.191 local terms energy: -219.175064 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -620.910639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.910639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.349052 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -182.497 Base-Backbone interact. energy: -0.636 local terms energy: -214.640705 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -894.833499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.833499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.144200 (E_RNA) where: Base-Base interactions energy: -618.189 where: short stacking energy: -270.167 Base-Backbone interact. energy: -0.682 local terms energy: -283.273165 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -82.968 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -869.137408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.137408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.918187 (E_RNA) where: Base-Base interactions energy: -602.752 where: short stacking energy: -252.881 Base-Backbone interact. energy: -0.128 local terms energy: -273.038524 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -82.306 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -850.307452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.307452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.584331 (E_RNA) where: Base-Base interactions energy: -587.271 where: short stacking energy: -256.073 Base-Backbone interact. energy: 0.549 local terms energy: -270.862520 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -78.960 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -818.349868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.349868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.553093 (E_RNA) where: Base-Base interactions energy: -568.080 where: short stacking energy: -241.314 Base-Backbone interact. energy: -0.545 local terms energy: -259.928418 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -71.158 Dist. restrs. and SS energy: 10.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -797.001992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.001992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.457424 (E_RNA) where: Base-Base interactions energy: -557.267 where: short stacking energy: -227.701 Base-Backbone interact. energy: -0.737 local terms energy: -244.453292 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -67.453 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -745.382022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.382022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.556871 (E_RNA) where: Base-Base interactions energy: -501.352 where: short stacking energy: -219.914 Base-Backbone interact. energy: -0.896 local terms energy: -251.309041 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -737.537269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.537269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.462959 (E_RNA) where: Base-Base interactions energy: -500.599 where: short stacking energy: -215.205 Base-Backbone interact. energy: 1.078 local terms energy: -245.941649 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -681.864055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.864055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.316996 (E_RNA) where: Base-Base interactions energy: -462.553 where: short stacking energy: -192.370 Base-Backbone interact. energy: -0.561 local terms energy: -221.203081 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -683.082859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.082859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.888766 (E_RNA) where: Base-Base interactions energy: -472.267 where: short stacking energy: -199.758 Base-Backbone interact. energy: 0.583 local terms energy: -214.205238 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -61.609 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -625.656788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.656788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.292469 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.332 local terms energy: -211.981290 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -898.424648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.424648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.267442 (E_RNA) where: Base-Base interactions energy: -633.944 where: short stacking energy: -287.978 Base-Backbone interact. energy: -0.686 local terms energy: -271.638101 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -87.481 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -875.864428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.864428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.370819 (E_RNA) where: Base-Base interactions energy: -614.205 where: short stacking energy: -267.732 Base-Backbone interact. energy: -0.308 local terms energy: -268.857174 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -87.158 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -871.851254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.851254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.797254 (E_RNA) where: Base-Base interactions energy: -598.356 where: short stacking energy: -252.648 Base-Backbone interact. energy: -0.845 local terms energy: -280.595537 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -83.403 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -819.418476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.418476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.774946 (E_RNA) where: Base-Base interactions energy: -573.272 where: short stacking energy: -240.686 Base-Backbone interact. energy: -0.527 local terms energy: -252.976049 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -72.922 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -814.646329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.646329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.752093 (E_RNA) where: Base-Base interactions energy: -574.125 where: short stacking energy: -242.884 Base-Backbone interact. energy: 1.061 local terms energy: -248.687891 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -760.924888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.924888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.286168 (E_RNA) where: Base-Base interactions energy: -509.119 where: short stacking energy: -210.450 Base-Backbone interact. energy: -0.773 local terms energy: -258.394492 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -64.470 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -708.091868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.091868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.264085 (E_RNA) where: Base-Base interactions energy: -496.794 where: short stacking energy: -206.249 Base-Backbone interact. energy: -2.182 local terms energy: -218.287386 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -681.396078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.396078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.909366 (E_RNA) where: Base-Base interactions energy: -453.226 where: short stacking energy: -196.299 Base-Backbone interact. energy: -1.063 local terms energy: -228.620649 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -644.612961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.612961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.454975 (E_RNA) where: Base-Base interactions energy: -447.605 where: short stacking energy: -180.281 Base-Backbone interact. energy: -1.556 local terms energy: -201.293802 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -611.491014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.491014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.643318 (E_RNA) where: Base-Base interactions energy: -419.340 where: short stacking energy: -180.130 Base-Backbone interact. energy: 2.142 local terms energy: -202.445347 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 8.152 (S_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: -899.159171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.159171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.814203 (E_RNA) where: Base-Base interactions energy: -623.770 where: short stacking energy: -276.737 Base-Backbone interact. energy: 0.261 local terms energy: -283.305173 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -60.670 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -83.156 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -889.282300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.282300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.162156 (E_RNA) where: Base-Base interactions energy: -610.134 where: short stacking energy: -260.465 Base-Backbone interact. energy: 0.164 local terms energy: -286.192306 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -43.341 tors. eta vs tors. theta energy: -78.141 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -850.337961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.337961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.792098 (E_RNA) where: Base-Base interactions energy: -591.522 where: short stacking energy: -246.421 Base-Backbone interact. energy: -1.582 local terms energy: -264.688479 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -77.580 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -822.087695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.087695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.115237 (E_RNA) where: Base-Base interactions energy: -564.546 where: short stacking energy: -244.147 Base-Backbone interact. energy: -0.593 local terms energy: -263.976334 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -75.387 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -763.036414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.036414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.537608 (E_RNA) where: Base-Base interactions energy: -518.828 where: short stacking energy: -218.767 Base-Backbone interact. energy: -0.573 local terms energy: -252.136206 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -804.671338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.671338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.807636 (E_RNA) where: Base-Base interactions energy: -559.121 where: short stacking energy: -229.630 Base-Backbone interact. energy: -1.638 local terms energy: -249.049259 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -68.188 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -734.601516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.601516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.293824 (E_RNA) where: Base-Base interactions energy: -506.836 where: short stacking energy: -230.431 Base-Backbone interact. energy: -1.596 local terms energy: -226.862039 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -73.098 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -713.060775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.060775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.081442 (E_RNA) where: Base-Base interactions energy: -486.452 where: short stacking energy: -206.711 Base-Backbone interact. energy: -1.069 local terms energy: -232.560793 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -656.518201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.518201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.312298 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -196.681 Base-Backbone interact. energy: -0.559 local terms energy: -212.848602 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -60.880 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -594.064274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.064274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542696 (E_RNA) where: Base-Base interactions energy: -393.281 where: short stacking energy: -167.404 Base-Backbone interact. energy: -1.293 local terms energy: -201.967932 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -888.175604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.175604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.592193 (E_RNA) where: Base-Base interactions energy: -613.682 where: short stacking energy: -275.613 Base-Backbone interact. energy: -1.071 local terms energy: -281.839345 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -81.217 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -891.356551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.356551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.727036 (E_RNA) where: Base-Base interactions energy: -624.854 where: short stacking energy: -267.381 Base-Backbone interact. energy: -0.292 local terms energy: -273.580830 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -857.459615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.459615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.383394 (E_RNA) where: Base-Base interactions energy: -596.673 where: short stacking energy: -251.157 Base-Backbone interact. energy: -1.490 local terms energy: -267.220331 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -75.632 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -828.349584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.349584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.165633 (E_RNA) where: Base-Base interactions energy: -574.485 where: short stacking energy: -246.756 Base-Backbone interact. energy: -0.748 local terms energy: -261.933166 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -787.724951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.724951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.249577 (E_RNA) where: Base-Base interactions energy: -559.315 where: short stacking energy: -242.743 Base-Backbone interact. energy: -0.423 local terms energy: -237.511327 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 9.525 (S_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: 381 Temperature: 1.150000 Total energy: -741.262533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.262533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.021808 (E_RNA) where: Base-Base interactions energy: -506.885 where: short stacking energy: -221.664 Base-Backbone interact. energy: 1.293 local terms energy: -236.429639 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -781.476519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.476519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.784431 (E_RNA) where: Base-Base interactions energy: -548.992 where: short stacking energy: -224.955 Base-Backbone interact. energy: -0.773 local terms energy: -234.019478 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -60.951 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -721.950061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.950061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.449830 (E_RNA) where: Base-Base interactions energy: -504.466 where: short stacking energy: -207.454 Base-Backbone interact. energy: 0.360 local terms energy: -226.344044 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -61.548 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -665.346175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.346175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.790815 (E_RNA) where: Base-Base interactions energy: -457.906 where: short stacking energy: -176.620 Base-Backbone interact. energy: -0.388 local terms energy: -212.497362 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -60.539 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -561.822044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.822044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.465225 (E_RNA) where: Base-Base interactions energy: -395.154 where: short stacking energy: -162.842 Base-Backbone interact. energy: -1.358 local terms energy: -175.953677 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -894.468683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.468683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.732790 (E_RNA) where: Base-Base interactions energy: -620.613 where: short stacking energy: -269.944 Base-Backbone interact. energy: -0.215 local terms energy: -279.904635 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -86.817 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -863.771932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.771932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.217438 (E_RNA) where: Base-Base interactions energy: -595.651 where: short stacking energy: -257.424 Base-Backbone interact. energy: -0.126 local terms energy: -275.440792 where: bonds (distance) C4'-P energy: -56.472 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -845.926006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.926006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.569459 (E_RNA) where: Base-Base interactions energy: -590.338 where: short stacking energy: -257.219 Base-Backbone interact. energy: 0.181 local terms energy: -263.413279 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -832.534568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.534568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.112244 (E_RNA) where: Base-Base interactions energy: -590.477 where: short stacking energy: -248.036 Base-Backbone interact. energy: -0.496 local terms energy: -249.139144 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -761.850425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.850425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.164821 (E_RNA) where: Base-Base interactions energy: -524.048 where: short stacking energy: -234.827 Base-Backbone interact. energy: -0.507 local terms energy: -238.609776 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -72.670 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -733.472081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.472081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.772929 (E_RNA) where: Base-Base interactions energy: -513.987 where: short stacking energy: -211.584 Base-Backbone interact. energy: 0.037 local terms energy: -227.822799 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -764.079537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.079537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.988977 (E_RNA) where: Base-Base interactions energy: -541.796 where: short stacking energy: -226.359 Base-Backbone interact. energy: -1.321 local terms energy: -222.872027 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -63.963 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -712.026635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.026635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.125351 (E_RNA) where: Base-Base interactions energy: -490.198 where: short stacking energy: -200.467 Base-Backbone interact. energy: -1.175 local terms energy: -229.752027 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -64.537 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -592.906648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.906648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.557369 (E_RNA) where: Base-Base interactions energy: -401.202 where: short stacking energy: -171.782 Base-Backbone interact. energy: -1.127 local terms energy: -198.228944 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -645.143780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.143780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.606313 (E_RNA) where: Base-Base interactions energy: -448.123 where: short stacking energy: -186.836 Base-Backbone interact. energy: -0.689 local terms energy: -203.794123 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -900.734601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.734601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.148805 (E_RNA) where: Base-Base interactions energy: -614.374 where: short stacking energy: -273.384 Base-Backbone interact. energy: -0.641 local terms energy: -293.133598 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -89.559 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -867.653038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.653038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.407166 (E_RNA) where: Base-Base interactions energy: -599.351 where: short stacking energy: -265.427 Base-Backbone interact. energy: -0.246 local terms energy: -275.809752 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -82.471 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -846.842162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.842162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.152083 (E_RNA) where: Base-Base interactions energy: -597.170 where: short stacking energy: -242.140 Base-Backbone interact. energy: -0.504 local terms energy: -256.477396 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -836.477507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.477507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.454418 (E_RNA) where: Base-Base interactions energy: -599.625 where: short stacking energy: -256.382 Base-Backbone interact. energy: -0.796 local terms energy: -245.033086 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -76.469 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. 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: -768.316037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.316037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.684748 (E_RNA) where: Base-Base interactions energy: -517.420 where: short stacking energy: -233.425 Base-Backbone interact. energy: -0.148 local terms energy: -260.116771 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 9.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -779.257123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.257123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.053233 (E_RNA) where: Base-Base interactions energy: -542.773 where: short stacking energy: -229.404 Base-Backbone interact. energy: -0.642 local terms energy: -238.638512 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -727.415962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.415962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.077490 (E_RNA) where: Base-Base interactions energy: -499.453 where: short stacking energy: -212.983 Base-Backbone interact. energy: -1.029 local terms energy: -234.594881 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -687.337889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.337889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.751059 (E_RNA) where: Base-Base interactions energy: -471.537 where: short stacking energy: -194.085 Base-Backbone interact. energy: -1.591 local terms energy: -219.622997 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -69.120 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -614.929905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.929905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.235195 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -186.489 Base-Backbone interact. energy: -1.143 local terms energy: -176.154147 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -634.230313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.230313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.803583 (E_RNA) where: Base-Base interactions energy: -449.367 where: short stacking energy: -190.608 Base-Backbone interact. energy: 0.404 local terms energy: -193.840503 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: 8.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -898.424781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.424781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.029503 (E_RNA) where: Base-Base interactions energy: -607.279 where: short stacking energy: -270.400 Base-Backbone interact. energy: -0.000 local terms energy: -298.750112 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -87.121 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -847.673551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.673551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.340694 (E_RNA) where: Base-Base interactions energy: -586.024 where: short stacking energy: -249.562 Base-Backbone interact. energy: -1.069 local terms energy: -269.247536 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -81.949 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -857.125915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.125915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.445568 (E_RNA) where: Base-Base interactions energy: -598.018 where: short stacking energy: -250.974 Base-Backbone interact. energy: 0.257 local terms energy: -265.684723 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -77.907 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -822.415649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.415649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.607419 (E_RNA) where: Base-Base interactions energy: -573.701 where: short stacking energy: -256.089 Base-Backbone interact. energy: 4.009 local terms energy: -260.915836 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -75.485 Dist. restrs. and SS energy: 8.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -805.750680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.750680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.975181 (E_RNA) where: Base-Base interactions energy: -550.217 where: short stacking energy: -242.003 Base-Backbone interact. energy: -0.726 local terms energy: -257.031752 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -71.905 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -748.281501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.281501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.578302 (E_RNA) where: Base-Base interactions energy: -516.657 where: short stacking energy: -230.527 Base-Backbone interact. energy: 0.256 local terms energy: -240.177660 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -72.951 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -727.635523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.635523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.495178 (E_RNA) where: Base-Base interactions energy: -501.937 where: short stacking energy: -228.996 Base-Backbone interact. energy: 0.862 local terms energy: -234.419850 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -69.102 Dist. restrs. and SS energy: 7.860 (S_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: 384 Temperature: 1.250000 Total energy: -699.727677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.727677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.177020 (E_RNA) where: Base-Base interactions energy: -470.566 where: short stacking energy: -211.215 Base-Backbone interact. energy: -0.182 local terms energy: -234.428681 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -62.475 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -628.869227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.869227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.938912 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -185.482 Base-Backbone interact. energy: 0.526 local terms energy: -204.433202 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -600.565111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.565111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.980814 (E_RNA) where: Base-Base interactions energy: -400.726 where: short stacking energy: -180.110 Base-Backbone interact. energy: 0.037 local terms energy: -202.291963 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -902.269996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.269996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.902858 (E_RNA) where: Base-Base interactions energy: -619.339 where: short stacking energy: -270.439 Base-Backbone interact. energy: -0.046 local terms energy: -289.518560 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -84.782 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -882.033438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.033438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.929007 (E_RNA) where: Base-Base interactions energy: -619.570 where: short stacking energy: -263.085 Base-Backbone interact. energy: -0.211 local terms energy: -270.147196 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -83.934 Dist. restrs. and SS energy: 7.896 (S_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: 385 Temperature: 1.000000 Total energy: -834.098069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.098069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.391578 (E_RNA) where: Base-Base interactions energy: -583.111 where: short stacking energy: -259.701 Base-Backbone interact. energy: -0.259 local terms energy: -257.020829 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -78.976 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -836.810630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.810630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.579354 (E_RNA) where: Base-Base interactions energy: -584.138 where: short stacking energy: -238.305 Base-Backbone interact. energy: -1.602 local terms energy: -257.838902 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -76.050 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -785.078303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.078303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.986030 (E_RNA) where: Base-Base interactions energy: -539.690 where: short stacking energy: -235.831 Base-Backbone interact. energy: -0.919 local terms energy: -246.377660 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -767.271729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.271729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.170472 (E_RNA) where: Base-Base interactions energy: -534.360 where: short stacking energy: -225.058 Base-Backbone interact. energy: 1.785 local terms energy: -242.596116 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -718.563192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.563192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.666681 (E_RNA) where: Base-Base interactions energy: -484.904 where: short stacking energy: -211.256 Base-Backbone interact. energy: -1.134 local terms energy: -236.628075 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -68.806 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -697.700863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.700863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.299157 (E_RNA) where: Base-Base interactions energy: -472.478 where: short stacking energy: -217.714 Base-Backbone interact. energy: -1.609 local terms energy: -228.212187 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -617.794245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.794245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.869302 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -176.403 Base-Backbone interact. energy: -0.772 local terms energy: -202.198975 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -615.244208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.244208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.714141 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.293 local terms energy: -195.449445 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -897.323558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.323558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.570724 (E_RNA) where: Base-Base interactions energy: -635.663 where: short stacking energy: -278.213 Base-Backbone interact. energy: -0.098 local terms energy: -268.810119 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -84.547 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -889.081182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.081182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.173136 (E_RNA) where: Base-Base interactions energy: -614.326 where: short stacking energy: -276.024 Base-Backbone interact. energy: -0.017 local terms energy: -281.830212 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -90.400 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -837.369142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.369142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.096763 (E_RNA) where: Base-Base interactions energy: -571.456 where: short stacking energy: -251.765 Base-Backbone interact. energy: -0.356 local terms energy: -270.285269 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -78.796 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -832.223624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.223624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.926461 (E_RNA) where: Base-Base interactions energy: -586.301 where: short stacking energy: -247.824 Base-Backbone interact. energy: 0.777 local terms energy: -253.401766 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -76.773 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -797.901802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.901802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.580564 (E_RNA) where: Base-Base interactions energy: -565.146 where: short stacking energy: -245.923 Base-Backbone interact. energy: -1.102 local terms energy: -233.332161 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -760.678276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.678276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.437862 (E_RNA) where: Base-Base interactions energy: -526.160 where: short stacking energy: -234.548 Base-Backbone interact. energy: -2.478 local terms energy: -239.799672 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -75.207 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -720.048736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.048736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.662777 (E_RNA) where: Base-Base interactions energy: -494.563 where: short stacking energy: -209.689 Base-Backbone interact. energy: 0.181 local terms energy: -234.281132 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -706.127883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.127883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.905473 (E_RNA) where: Base-Base interactions energy: -481.708 where: short stacking energy: -207.795 Base-Backbone interact. energy: -0.671 local terms energy: -231.526743 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -65.607 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -670.235456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.235456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.213585 (E_RNA) where: Base-Base interactions energy: -459.658 where: short stacking energy: -200.464 Base-Backbone interact. energy: -0.892 local terms energy: -219.663184 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -627.094798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.094798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.957403 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -171.103 Base-Backbone interact. energy: 0.241 local terms energy: -205.419845 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -901.529939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.529939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.599006 (E_RNA) where: Base-Base interactions energy: -615.821 where: short stacking energy: -271.974 Base-Backbone interact. energy: -0.624 local terms energy: -292.153321 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -90.045 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -870.561847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.561847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.098530 (E_RNA) where: Base-Base interactions energy: -606.559 where: short stacking energy: -268.952 Base-Backbone interact. energy: 0.234 local terms energy: -270.774354 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -79.336 Dist. restrs. and SS energy: 6.537 (S_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: 387 Temperature: 1.000000 Total energy: -836.541448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.541448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.145081 (E_RNA) where: Base-Base interactions energy: -577.758 where: short stacking energy: -255.447 Base-Backbone interact. energy: -0.138 local terms energy: -265.248998 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -80.573 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -829.678010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.678010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.020829 (E_RNA) where: Base-Base interactions energy: -575.895 where: short stacking energy: -249.955 Base-Backbone interact. energy: -0.477 local terms energy: -259.648395 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -76.764 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -785.179742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.179742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.431308 (E_RNA) where: Base-Base interactions energy: -533.130 where: short stacking energy: -210.009 Base-Backbone interact. energy: -0.994 local terms energy: -253.307093 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -71.069 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -774.202135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.202135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.902722 (E_RNA) where: Base-Base interactions energy: -515.419 where: short stacking energy: -237.529 Base-Backbone interact. energy: -0.523 local terms energy: -264.961044 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -693.397605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.397605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.827570 (E_RNA) where: Base-Base interactions energy: -488.050 where: short stacking energy: -214.102 Base-Backbone interact. energy: -0.386 local terms energy: -212.391478 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -61.807 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -716.930691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.930691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.829397 (E_RNA) where: Base-Base interactions energy: -487.964 where: short stacking energy: -210.181 Base-Backbone interact. energy: -0.508 local terms energy: -237.357372 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -655.873639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.873639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.876016 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -177.249 Base-Backbone interact. energy: -0.372 local terms energy: -221.700075 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -631.074109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.074109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.303487 (E_RNA) where: Base-Base interactions energy: -453.192 where: short stacking energy: -183.930 Base-Backbone interact. energy: -0.886 local terms energy: -182.225839 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -890.689336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.689336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.287035 (E_RNA) where: Base-Base interactions energy: -613.767 where: short stacking energy: -268.118 Base-Backbone interact. energy: 0.679 local terms energy: -283.198748 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -79.501 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -846.012675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.012675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.287913 (E_RNA) where: Base-Base interactions energy: -576.982 where: short stacking energy: -244.339 Base-Backbone interact. energy: -0.594 local terms energy: -277.711787 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -76.896 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -865.617353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.617353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.405217 (E_RNA) where: Base-Base interactions energy: -595.238 where: short stacking energy: -259.144 Base-Backbone interact. energy: -0.940 local terms energy: -277.226822 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -79.009 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -818.112017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.112017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.585086 (E_RNA) where: Base-Base interactions energy: -557.215 where: short stacking energy: -247.202 Base-Backbone interact. energy: -0.100 local terms energy: -266.270310 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -78.029 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -771.299150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.299150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.676532 (E_RNA) where: Base-Base interactions energy: -534.976 where: short stacking energy: -237.376 Base-Backbone interact. energy: -1.754 local terms energy: -242.946323 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -75.002 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -781.777545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.777545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.009911 (E_RNA) where: Base-Base interactions energy: -545.069 where: short stacking energy: -234.963 Base-Backbone interact. energy: -1.416 local terms energy: -237.525043 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -73.275 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -714.988664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.988664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.271558 (E_RNA) where: Base-Base interactions energy: -476.251 where: short stacking energy: -209.869 Base-Backbone interact. energy: 1.720 local terms energy: -249.740818 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -710.588990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.588990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.186019 (E_RNA) where: Base-Base interactions energy: -491.787 where: short stacking energy: -218.823 Base-Backbone interact. energy: -0.319 local terms energy: -224.080405 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -695.844877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.844877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.437489 (E_RNA) where: Base-Base interactions energy: -469.308 where: short stacking energy: -205.003 Base-Backbone interact. energy: 1.479 local terms energy: -234.608202 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -67.491 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -645.015635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.015635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.930109 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.198 local terms energy: -220.173689 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -893.732501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.732501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.514323 (E_RNA) where: Base-Base interactions energy: -621.713 where: short stacking energy: -275.188 Base-Backbone interact. energy: -0.046 local terms energy: -277.755785 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -80.643 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -870.119475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.119475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.385077 (E_RNA) where: Base-Base interactions energy: -606.668 where: short stacking energy: -250.163 Base-Backbone interact. energy: -1.104 local terms energy: -269.613245 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -81.636 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -865.453380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.453380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.946764 (E_RNA) where: Base-Base interactions energy: -606.953 where: short stacking energy: -264.740 Base-Backbone interact. energy: -0.570 local terms energy: -264.423979 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -85.638 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -815.433677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.433677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.365258 (E_RNA) where: Base-Base interactions energy: -559.050 where: short stacking energy: -233.767 Base-Backbone interact. energy: -0.089 local terms energy: -262.225851 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -73.871 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -766.950841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.950841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.944649 (E_RNA) where: Base-Base interactions energy: -520.492 where: short stacking energy: -223.126 Base-Backbone interact. energy: 1.280 local terms energy: -255.732374 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -70.789 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -804.582978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.582978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.893883 (E_RNA) where: Base-Base interactions energy: -564.508 where: short stacking energy: -240.535 Base-Backbone interact. energy: -0.510 local terms energy: -241.876412 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -705.640463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.640463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.242228 (E_RNA) where: Base-Base interactions energy: -496.996 where: short stacking energy: -229.882 Base-Backbone interact. energy: -0.015 local terms energy: -218.231665 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: 9.602 (S_DIST_RNA) chem. 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: -733.702982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.702982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.582072 (E_RNA) where: Base-Base interactions energy: -512.658 where: short stacking energy: -227.685 Base-Backbone interact. energy: -0.439 local terms energy: -228.484793 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -68.903 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -683.681611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.681611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.184717 (E_RNA) where: Base-Base interactions energy: -481.300 where: short stacking energy: -213.182 Base-Backbone interact. energy: -0.197 local terms energy: -208.687676 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -613.630303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.630303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.921438 (E_RNA) where: Base-Base interactions energy: -448.331 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.823 local terms energy: -171.766823 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -896.751417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.751417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.961124 (E_RNA) where: Base-Base interactions energy: -633.976 where: short stacking energy: -273.873 Base-Backbone interact. energy: -0.106 local terms energy: -269.879346 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -77.706 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -873.358772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.358772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.401143 (E_RNA) where: Base-Base interactions energy: -616.687 where: short stacking energy: -261.301 Base-Backbone interact. energy: 2.426 local terms energy: -266.140256 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -82.240 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -852.286059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.286059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.527637 (E_RNA) where: Base-Base interactions energy: -603.232 where: short stacking energy: -250.653 Base-Backbone interact. energy: -0.845 local terms energy: -255.451386 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -78.162 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -831.655625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.655625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.186933 (E_RNA) where: Base-Base interactions energy: -586.016 where: short stacking energy: -252.030 Base-Backbone interact. energy: -0.432 local terms energy: -251.738761 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -74.674 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -789.859814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.859814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.566125 (E_RNA) where: Base-Base interactions energy: -543.805 where: short stacking energy: -225.968 Base-Backbone interact. energy: -1.217 local terms energy: -246.543811 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -69.185 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -737.938289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.938289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.261406 (E_RNA) where: Base-Base interactions energy: -510.214 where: short stacking energy: -228.820 Base-Backbone interact. energy: -1.115 local terms energy: -234.932099 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -73.442 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -709.324833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.324833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.282530 (E_RNA) where: Base-Base interactions energy: -486.701 where: short stacking energy: -214.495 Base-Backbone interact. energy: -2.035 local terms energy: -228.546735 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -736.496692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.496692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.696640 (E_RNA) where: Base-Base interactions energy: -497.437 where: short stacking energy: -217.054 Base-Backbone interact. energy: -1.062 local terms energy: -246.197923 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -680.586267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.586267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.605367 (E_RNA) where: Base-Base interactions energy: -471.610 where: short stacking energy: -197.794 Base-Backbone interact. energy: -0.654 local terms energy: -210.341297 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -68.152 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -605.794211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.794211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.004990 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.631 local terms energy: -202.615462 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -895.674426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.674426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.421189 (E_RNA) where: Base-Base interactions energy: -618.725 where: short stacking energy: -272.004 Base-Backbone interact. energy: -0.275 local terms energy: -284.421523 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -77.938 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -868.457227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.457227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.288424 (E_RNA) where: Base-Base interactions energy: -599.757 where: short stacking energy: -255.724 Base-Backbone interact. energy: -2.424 local terms energy: -273.107818 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -83.696 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -849.871298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.871298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.186821 (E_RNA) where: Base-Base interactions energy: -605.689 where: short stacking energy: -262.854 Base-Backbone interact. energy: -1.231 local terms energy: -250.267079 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -75.848 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -819.997638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.997638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.137080 (E_RNA) where: Base-Base interactions energy: -589.990 where: short stacking energy: -253.611 Base-Backbone interact. energy: -0.540 local terms energy: -231.606467 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -72.956 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -826.091373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.091373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.731571 (E_RNA) where: Base-Base interactions energy: -587.299 where: short stacking energy: -248.404 Base-Backbone interact. energy: 0.697 local terms energy: -247.129991 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -77.860 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -748.936249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.936249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.666788 (E_RNA) where: Base-Base interactions energy: -501.530 where: short stacking energy: -219.512 Base-Backbone interact. energy: -0.361 local terms energy: -254.776106 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -740.616609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.616609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.195135 (E_RNA) where: Base-Base interactions energy: -503.995 where: short stacking energy: -232.045 Base-Backbone interact. energy: -1.401 local terms energy: -241.798539 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -693.355729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.355729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.968741 (E_RNA) where: Base-Base interactions energy: -473.656 where: short stacking energy: -205.868 Base-Backbone interact. energy: -0.463 local terms energy: -224.849528 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -683.699497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.699497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.129127 (E_RNA) where: Base-Base interactions energy: -463.296 where: short stacking energy: -198.744 Base-Backbone interact. energy: -0.319 local terms energy: -227.514182 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -586.330543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.330543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.370272 (E_RNA) where: Base-Base interactions energy: -396.708 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.805 local terms energy: -197.857842 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -893.485489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.485489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.239559 (E_RNA) where: Base-Base interactions energy: -619.935 where: short stacking energy: -262.981 Base-Backbone interact. energy: -2.468 local terms energy: -276.836532 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -869.910240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.910240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.831948 (E_RNA) where: Base-Base interactions energy: -615.620 where: short stacking energy: -255.492 Base-Backbone interact. energy: -0.722 local terms energy: -260.489952 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -81.519 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -850.790466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.790466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.806119 (E_RNA) where: Base-Base interactions energy: -588.742 where: short stacking energy: -255.017 Base-Backbone interact. energy: 0.576 local terms energy: -270.639152 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -81.526 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -811.230608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.230608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.979905 (E_RNA) where: Base-Base interactions energy: -565.430 where: short stacking energy: -233.420 Base-Backbone interact. energy: -0.732 local terms energy: -246.818763 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -71.598 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -816.220456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.220456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.340135 (E_RNA) where: Base-Base interactions energy: -567.071 where: short stacking energy: -243.980 Base-Backbone interact. energy: -0.224 local terms energy: -256.044802 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -79.309 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -748.992628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.992628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.976564 (E_RNA) where: Base-Base interactions energy: -524.535 where: short stacking energy: -230.462 Base-Backbone interact. energy: -0.249 local terms energy: -233.191912 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -72.436 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -716.607748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.607748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.572139 (E_RNA) where: Base-Base interactions energy: -498.850 where: short stacking energy: -201.873 Base-Backbone interact. energy: 0.659 local terms energy: -226.381374 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -717.556193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.556193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.134044 (E_RNA) where: Base-Base interactions energy: -474.363 where: short stacking energy: -210.517 Base-Backbone interact. energy: -0.346 local terms energy: -244.424880 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -677.027376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.027376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.963284 (E_RNA) where: Base-Base interactions energy: -466.154 where: short stacking energy: -191.944 Base-Backbone interact. energy: -1.142 local terms energy: -217.667446 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -598.861102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.861102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.982901 (E_RNA) where: Base-Base interactions energy: -391.076 where: short stacking energy: -167.443 Base-Backbone interact. energy: -1.091 local terms energy: -209.815456 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -881.471293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.471293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.216720 (E_RNA) where: Base-Base interactions energy: -603.211 where: short stacking energy: -258.207 Base-Backbone interact. energy: -0.517 local terms energy: -285.488406 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -86.027 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -874.666794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.666794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.603559 (E_RNA) where: Base-Base interactions energy: -591.052 where: short stacking energy: -261.894 Base-Backbone interact. energy: 1.268 local terms energy: -291.819423 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -80.083 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -848.507017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.507017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.276988 (E_RNA) where: Base-Base interactions energy: -593.853 where: short stacking energy: -257.924 Base-Backbone interact. energy: -0.798 local terms energy: -261.625408 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -76.716 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -838.941216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.941216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.372777 (E_RNA) where: Base-Base interactions energy: -564.620 where: short stacking energy: -239.815 Base-Backbone interact. energy: -1.418 local terms energy: -274.334733 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -74.756 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -814.950901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.950901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.291388 (E_RNA) where: Base-Base interactions energy: -583.531 where: short stacking energy: -259.456 Base-Backbone interact. energy: -1.560 local terms energy: -237.199723 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -84.314 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -749.414404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.414404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.999591 (E_RNA) where: Base-Base interactions energy: -524.162 where: short stacking energy: -228.306 Base-Backbone interact. energy: -0.922 local terms energy: -231.915705 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -75.451 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -738.502230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.502230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.435126 (E_RNA) where: Base-Base interactions energy: -508.102 where: short stacking energy: -218.881 Base-Backbone interact. energy: -0.406 local terms energy: -238.926687 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -72.840 Dist. restrs. and SS energy: 8.933 (S_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: -701.740077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.740077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.149415 (E_RNA) where: Base-Base interactions energy: -464.805 where: short stacking energy: -204.268 Base-Backbone interact. energy: -1.104 local terms energy: -244.240280 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -680.527415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.527415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.461473 (E_RNA) where: Base-Base interactions energy: -452.831 where: short stacking energy: -186.053 Base-Backbone interact. energy: -1.313 local terms energy: -228.318028 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -640.534816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.534816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.604625 (E_RNA) where: Base-Base interactions energy: -440.732 where: short stacking energy: -193.707 Base-Backbone interact. energy: -0.797 local terms energy: -201.075522 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -889.405753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.405753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.801503 (E_RNA) where: Base-Base interactions energy: -626.645 where: short stacking energy: -267.001 Base-Backbone interact. energy: -0.149 local terms energy: -269.008154 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -86.594 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -874.877387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.877387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.542105 (E_RNA) where: Base-Base interactions energy: -605.986 where: short stacking energy: -257.584 Base-Backbone interact. energy: -0.704 local terms energy: -272.852568 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -78.966 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -838.027003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.027003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.436983 (E_RNA) where: Base-Base interactions energy: -588.245 where: short stacking energy: -248.469 Base-Backbone interact. energy: -0.302 local terms energy: -256.890356 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -78.441 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -823.075110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.075110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.870620 (E_RNA) where: Base-Base interactions energy: -579.716 where: short stacking energy: -248.119 Base-Backbone interact. energy: -1.484 local terms energy: -242.670857 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -78.175 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -804.823631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.823631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.406224 (E_RNA) where: Base-Base interactions energy: -551.638 where: short stacking energy: -242.684 Base-Backbone interact. energy: -0.467 local terms energy: -261.300715 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -78.741 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -726.649102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.649102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.134676 (E_RNA) where: Base-Base interactions energy: -498.096 where: short stacking energy: -231.151 Base-Backbone interact. energy: -0.867 local terms energy: -234.172352 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -734.402863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.402863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.439679 (E_RNA) where: Base-Base interactions energy: -499.966 where: short stacking energy: -218.306 Base-Backbone interact. energy: -0.415 local terms energy: -242.058845 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -660.488887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.488887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.378714 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -179.585 Base-Backbone interact. energy: -0.316 local terms energy: -229.434493 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -683.782101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.782101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.517005 (E_RNA) where: Base-Base interactions energy: -465.838 where: short stacking energy: -192.120 Base-Backbone interact. energy: -0.019 local terms energy: -219.660011 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -646.274533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.274533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.465223 (E_RNA) where: Base-Base interactions energy: -446.758 where: short stacking energy: -185.660 Base-Backbone interact. energy: 1.916 local terms energy: -203.622807 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -897.925259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.925259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.671874 (E_RNA) where: Base-Base interactions energy: -607.668 where: short stacking energy: -271.098 Base-Backbone interact. energy: -0.766 local terms energy: -296.238260 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -89.193 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -851.995316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.995316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.145115 (E_RNA) where: Base-Base interactions energy: -607.501 where: short stacking energy: -254.002 Base-Backbone interact. energy: -0.962 local terms energy: -250.681888 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -73.142 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -846.781195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.781195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.234143 (E_RNA) where: Base-Base interactions energy: -594.122 where: short stacking energy: -249.234 Base-Backbone interact. energy: -0.785 local terms energy: -259.327953 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -76.496 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -832.424176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.424176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.872333 (E_RNA) where: Base-Base interactions energy: -569.093 where: short stacking energy: -249.369 Base-Backbone interact. energy: -1.038 local terms energy: -267.741791 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -78.263 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -816.224830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.224830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.250166 (E_RNA) where: Base-Base interactions energy: -565.793 where: short stacking energy: -240.751 Base-Backbone interact. energy: -0.287 local terms energy: -251.170184 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -736.385069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.385069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.192309 (E_RNA) where: Base-Base interactions energy: -503.295 where: short stacking energy: -211.651 Base-Backbone interact. energy: 0.583 local terms energy: -241.480778 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -69.362 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -721.517051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.517051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.971587 (E_RNA) where: Base-Base interactions energy: -484.094 where: short stacking energy: -197.101 Base-Backbone interact. energy: 0.187 local terms energy: -246.065292 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -670.693090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.693090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.143514 (E_RNA) where: Base-Base interactions energy: -460.992 where: short stacking energy: -188.282 Base-Backbone interact. energy: 2.171 local terms energy: -215.322490 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -56.482 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -611.596781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.596781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.850825 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -181.575 Base-Backbone interact. energy: 0.460 local terms energy: -186.196107 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -633.901083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.901083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.201653 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -183.272 Base-Backbone interact. energy: -0.347 local terms energy: -193.774228 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -887.655056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.655056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.731068 (E_RNA) where: Base-Base interactions energy: -609.706 where: short stacking energy: -256.261 Base-Backbone interact. energy: -0.233 local terms energy: -284.792441 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -86.608 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -868.028543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.028543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.987480 (E_RNA) where: Base-Base interactions energy: -605.296 where: short stacking energy: -250.584 Base-Backbone interact. energy: -0.705 local terms energy: -268.986222 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -79.168 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -845.090613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.090613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.525634 (E_RNA) where: Base-Base interactions energy: -582.574 where: short stacking energy: -249.703 Base-Backbone interact. energy: -0.492 local terms energy: -267.459602 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -78.542 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -844.098443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.098443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.067701 (E_RNA) where: Base-Base interactions energy: -584.212 where: short stacking energy: -258.813 Base-Backbone interact. energy: -0.159 local terms energy: -266.696308 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -83.090 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -820.176317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.176317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.656665 (E_RNA) where: Base-Base interactions energy: -572.514 where: short stacking energy: -245.618 Base-Backbone interact. energy: 1.383 local terms energy: -250.525884 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -75.198 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -733.928026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.928026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.235342 (E_RNA) where: Base-Base interactions energy: -506.519 where: short stacking energy: -212.860 Base-Backbone interact. energy: -1.045 local terms energy: -234.670476 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -767.694909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.694909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.246067 (E_RNA) where: Base-Base interactions energy: -534.779 where: short stacking energy: -218.274 Base-Backbone interact. energy: -1.634 local terms energy: -237.833298 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -73.369 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -687.533509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.533509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.879137 (E_RNA) where: Base-Base interactions energy: -485.505 where: short stacking energy: -194.987 Base-Backbone interact. energy: 2.501 local terms energy: -206.875966 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -62.399 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -671.197222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.197222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.555641 (E_RNA) where: Base-Base interactions energy: -458.415 where: short stacking energy: -210.583 Base-Backbone interact. energy: 4.039 local terms energy: -219.179540 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -69.636 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -602.940476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.940476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775760 (E_RNA) where: Base-Base interactions energy: -416.538 where: short stacking energy: -167.313 Base-Backbone interact. energy: 0.245 local terms energy: -193.483216 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 6.835 (S_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: 397 Temperature: 0.900000 Total energy: -892.865763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.865763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.765681 (E_RNA) where: Base-Base interactions energy: -608.922 where: short stacking energy: -263.929 Base-Backbone interact. energy: -0.545 local terms energy: -290.298645 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -87.013 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -861.673297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.673297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.333173 (E_RNA) where: Base-Base interactions energy: -606.699 where: short stacking energy: -258.819 Base-Backbone interact. energy: 0.044 local terms energy: -262.677943 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -79.817 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -852.754370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.754370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.684308 (E_RNA) where: Base-Base interactions energy: -594.232 where: short stacking energy: -252.629 Base-Backbone interact. energy: -0.179 local terms energy: -266.273390 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -78.823 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -825.706566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.706566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.960840 (E_RNA) where: Base-Base interactions energy: -590.390 where: short stacking energy: -254.352 Base-Backbone interact. energy: 0.651 local terms energy: -243.221460 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -71.148 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -812.653731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.653731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.330820 (E_RNA) where: Base-Base interactions energy: -559.246 where: short stacking energy: -222.208 Base-Backbone interact. energy: -2.022 local terms energy: -253.062556 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -63.685 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -764.285227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.285227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.303805 (E_RNA) where: Base-Base interactions energy: -529.907 where: short stacking energy: -218.738 Base-Backbone interact. energy: -0.918 local terms energy: -240.479603 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -75.397 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -726.666282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.666282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.028674 (E_RNA) where: Base-Base interactions energy: -504.940 where: short stacking energy: -223.381 Base-Backbone interact. energy: -1.013 local terms energy: -228.075255 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -718.245854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.245854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.821913 (E_RNA) where: Base-Base interactions energy: -495.908 where: short stacking energy: -217.937 Base-Backbone interact. energy: 0.817 local terms energy: -224.731450 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -66.884 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -663.418438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.418438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.683230 (E_RNA) where: Base-Base interactions energy: -459.006 where: short stacking energy: -201.076 Base-Backbone interact. energy: 5.399 local terms energy: -216.076769 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -603.392710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.392710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.627202 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.764 local terms energy: -182.922567 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 9.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -874.037018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.037018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.340685 (E_RNA) where: Base-Base interactions energy: -606.439 where: short stacking energy: -258.863 Base-Backbone interact. energy: -0.104 local terms energy: -275.798011 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -81.214 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -867.647735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.647735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.972129 (E_RNA) where: Base-Base interactions energy: -592.839 where: short stacking energy: -243.341 Base-Backbone interact. energy: 0.076 local terms energy: -282.209452 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -82.477 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -850.595101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.595101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.700247 (E_RNA) where: Base-Base interactions energy: -585.674 where: short stacking energy: -268.057 Base-Backbone interact. energy: -1.189 local terms energy: -271.836668 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -85.911 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -838.304364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.304364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.909862 (E_RNA) where: Base-Base interactions energy: -594.295 where: short stacking energy: -254.322 Base-Backbone interact. energy: -1.104 local terms energy: -251.510871 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -81.518 Dist. restrs. and SS energy: 8.605 (S_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: 398 Temperature: 1.100000 Total energy: -819.413351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.413351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.021617 (E_RNA) where: Base-Base interactions energy: -578.868 where: short stacking energy: -225.541 Base-Backbone interact. energy: -0.875 local terms energy: -241.278565 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -766.458809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.458809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.647527 (E_RNA) where: Base-Base interactions energy: -537.961 where: short stacking energy: -232.154 Base-Backbone interact. energy: -1.111 local terms energy: -236.575032 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -68.392 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -728.586060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.586060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.695951 (E_RNA) where: Base-Base interactions energy: -485.508 where: short stacking energy: -205.220 Base-Backbone interact. energy: -0.665 local terms energy: -249.523103 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -680.791760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.791760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.254537 (E_RNA) where: Base-Base interactions energy: -476.818 where: short stacking energy: -213.684 Base-Backbone interact. energy: -1.345 local terms energy: -205.090640 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -676.552023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.552023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.725146 (E_RNA) where: Base-Base interactions energy: -461.331 where: short stacking energy: -202.411 Base-Backbone interact. energy: 0.724 local terms energy: -219.118018 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -594.932037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.932037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.263023 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.305 local terms energy: -209.177311 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -881.658942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.658942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.012232 (E_RNA) where: Base-Base interactions energy: -603.264 where: short stacking energy: -257.645 Base-Backbone interact. energy: -0.831 local terms energy: -285.917673 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: 8.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -871.559326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.559326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.340716 (E_RNA) where: Base-Base interactions energy: -607.429 where: short stacking energy: -267.762 Base-Backbone interact. energy: -0.167 local terms energy: -270.744510 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -83.877 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -858.272154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.272154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.204745 (E_RNA) where: Base-Base interactions energy: -600.581 where: short stacking energy: -258.739 Base-Backbone interact. energy: -2.434 local terms energy: -263.189584 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -87.152 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -861.413616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.413616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.376381 (E_RNA) where: Base-Base interactions energy: -596.593 where: short stacking energy: -250.759 Base-Backbone interact. energy: -1.674 local terms energy: -270.109917 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -85.226 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -778.248198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.248198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.241177 (E_RNA) where: Base-Base interactions energy: -519.644 where: short stacking energy: -217.956 Base-Backbone interact. energy: -0.650 local terms energy: -259.947641 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -72.419 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -769.226906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.226906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.960578 (E_RNA) where: Base-Base interactions energy: -527.711 where: short stacking energy: -220.808 Base-Backbone interact. energy: -0.916 local terms energy: -250.334021 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -70.896 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -711.525051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.525051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.764491 (E_RNA) where: Base-Base interactions energy: -482.857 where: short stacking energy: -195.593 Base-Backbone interact. energy: -0.361 local terms energy: -232.546806 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -663.034717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.034717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.843580 (E_RNA) where: Base-Base interactions energy: -437.671 where: short stacking energy: -189.784 Base-Backbone interact. energy: -0.419 local terms energy: -226.753454 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -670.534051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.534051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.665995 (E_RNA) where: Base-Base interactions energy: -455.755 where: short stacking energy: -199.625 Base-Backbone interact. energy: -0.385 local terms energy: -216.526093 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -631.942300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.942300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.328134 (E_RNA) where: Base-Base interactions energy: -436.382 where: short stacking energy: -181.346 Base-Backbone interact. energy: 1.873 local terms energy: -202.819585 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -890.400954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.400954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.577420 (E_RNA) where: Base-Base interactions energy: -631.005 where: short stacking energy: -263.014 Base-Backbone interact. energy: -1.556 local terms energy: -266.015833 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -78.378 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -867.318166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.318166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.601158 (E_RNA) where: Base-Base interactions energy: -606.659 where: short stacking energy: -255.360 Base-Backbone interact. energy: -0.104 local terms energy: -267.838472 where: bonds (distance) C4'-P energy: -54.046 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -84.578 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -832.259360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.259360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.559262 (E_RNA) where: Base-Base interactions energy: -569.961 where: short stacking energy: -242.939 Base-Backbone interact. energy: -0.829 local terms energy: -268.769324 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -74.946 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -836.444269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.444269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.332340 (E_RNA) where: Base-Base interactions energy: -576.953 where: short stacking energy: -246.361 Base-Backbone interact. energy: 0.112 local terms energy: -267.491561 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -77.574 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -800.348811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.348811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.386290 (E_RNA) where: Base-Base interactions energy: -563.431 where: short stacking energy: -238.128 Base-Backbone interact. energy: -1.863 local terms energy: -237.092512 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -77.026 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -769.482467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.482467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.564748 (E_RNA) where: Base-Base interactions energy: -524.607 where: short stacking energy: -227.213 Base-Backbone interact. energy: -0.223 local terms energy: -252.734901 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -71.572 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -708.064850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.064850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.526429 (E_RNA) where: Base-Base interactions energy: -490.433 where: short stacking energy: -198.731 Base-Backbone interact. energy: -0.235 local terms energy: -223.858185 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -59.141 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -686.528557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.528557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.619434 (E_RNA) where: Base-Base interactions energy: -471.885 where: short stacking energy: -200.248 Base-Backbone interact. energy: -0.766 local terms energy: -215.967570 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -628.762600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.762600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.628107 (E_RNA) where: Base-Base interactions energy: -444.736 where: short stacking energy: -195.207 Base-Backbone interact. energy: -0.179 local terms energy: -188.713680 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -617.278769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.278769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.207257 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.133 local terms energy: -215.815287 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -56.227 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -901.444504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.444504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.080409 (E_RNA) where: Base-Base interactions energy: -623.775 where: short stacking energy: -271.414 Base-Backbone interact. energy: -0.793 local terms energy: -285.512692 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -86.165 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -870.684108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.684108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.721586 (E_RNA) where: Base-Base interactions energy: -607.242 where: short stacking energy: -250.583 Base-Backbone interact. energy: 0.279 local terms energy: -270.758565 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -79.317 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -859.710646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.710646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.459888 (E_RNA) where: Base-Base interactions energy: -594.382 where: short stacking energy: -260.146 Base-Backbone interact. energy: 0.404 local terms energy: -272.481888 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -79.146 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -826.304679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.304679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.240734 (E_RNA) where: Base-Base interactions energy: -579.957 where: short stacking energy: -252.006 Base-Backbone interact. energy: 0.636 local terms energy: -248.919118 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -83.640 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -806.802933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.802933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.855024 (E_RNA) where: Base-Base interactions energy: -578.618 where: short stacking energy: -228.315 Base-Backbone interact. energy: -1.002 local terms energy: -236.235709 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -74.750 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -766.035736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.035736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.250019 (E_RNA) where: Base-Base interactions energy: -529.855 where: short stacking energy: -221.179 Base-Backbone interact. energy: 0.064 local terms energy: -245.458916 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -724.722952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.722952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.032031 (E_RNA) where: Base-Base interactions energy: -488.909 where: short stacking energy: -208.953 Base-Backbone interact. energy: -0.516 local terms energy: -243.607204 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -76.262 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -667.225663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.225663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.118573 (E_RNA) where: Base-Base interactions energy: -441.991 where: short stacking energy: -192.750 Base-Backbone interact. energy: -0.224 local terms energy: -231.904090 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -664.433796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.433796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.917640 (E_RNA) where: Base-Base interactions energy: -448.164 where: short stacking energy: -188.826 Base-Backbone interact. energy: -0.594 local terms energy: -217.159670 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -68.312 Dist. restrs. and SS energy: 1.484 (S_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: 401 Temperature: 1.350000 Total energy: -623.225374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.225374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.180990 (E_RNA) where: Base-Base interactions energy: -448.218 where: short stacking energy: -198.196 Base-Backbone interact. energy: 0.688 local terms energy: -177.651751 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -58.186 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -894.664690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.664690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.698405 (E_RNA) where: Base-Base interactions energy: -629.301 where: short stacking energy: -270.479 Base-Backbone interact. energy: -0.722 local terms energy: -271.675172 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -84.617 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -870.910714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.910714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.012552 (E_RNA) where: Base-Base interactions energy: -607.128 where: short stacking energy: -267.557 Base-Backbone interact. energy: -0.958 local terms energy: -270.926291 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -84.109 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -848.768369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.768369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.717332 (E_RNA) where: Base-Base interactions energy: -583.489 where: short stacking energy: -250.355 Base-Backbone interact. energy: -0.704 local terms energy: -270.523664 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -81.307 Dist. restrs. and SS energy: 5.949 (S_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: -807.551793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.551793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.971587 (E_RNA) where: Base-Base interactions energy: -551.299 where: short stacking energy: -239.475 Base-Backbone interact. energy: 0.799 local terms energy: -258.471540 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -77.363 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -808.053898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.053898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.890751 (E_RNA) where: Base-Base interactions energy: -575.775 where: short stacking energy: -234.708 Base-Backbone interact. energy: -0.366 local terms energy: -237.749351 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -765.919005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.919005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.053897 (E_RNA) where: Base-Base interactions energy: -527.955 where: short stacking energy: -213.665 Base-Backbone interact. energy: -1.141 local terms energy: -244.957275 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -734.186312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.186312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.402846 (E_RNA) where: Base-Base interactions energy: -501.602 where: short stacking energy: -223.523 Base-Backbone interact. energy: -0.948 local terms energy: -237.852884 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -73.291 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -722.221399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.221399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.284680 (E_RNA) where: Base-Base interactions energy: -487.728 where: short stacking energy: -202.860 Base-Backbone interact. energy: -0.596 local terms energy: -241.960351 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: 8.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -644.936803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.936803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.028805 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -192.718 Base-Backbone interact. energy: -0.136 local terms energy: -213.815137 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 11.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -625.040978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.040978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.248218 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.316 local terms energy: -212.502929 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -906.786274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.786274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.924662 (E_RNA) where: Base-Base interactions energy: -633.793 where: short stacking energy: -281.430 Base-Backbone interact. energy: -0.981 local terms energy: -279.150354 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -89.213 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -865.138206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.138206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.766744 (E_RNA) where: Base-Base interactions energy: -597.468 where: short stacking energy: -260.620 Base-Backbone interact. energy: -0.212 local terms energy: -275.087225 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -79.099 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -850.865919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.865919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.165756 (E_RNA) where: Base-Base interactions energy: -593.225 where: short stacking energy: -261.955 Base-Backbone interact. energy: -1.330 local terms energy: -263.610956 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -80.217 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -860.667796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.667796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.087713 (E_RNA) where: Base-Base interactions energy: -612.447 where: short stacking energy: -259.538 Base-Backbone interact. energy: -0.179 local terms energy: -254.461791 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -76.980 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -786.616316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.616316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.244191 (E_RNA) where: Base-Base interactions energy: -538.826 where: short stacking energy: -229.927 Base-Backbone interact. energy: -1.216 local terms energy: -249.201825 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -75.585 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -795.168923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.168923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.429871 (E_RNA) where: Base-Base interactions energy: -547.174 where: short stacking energy: -237.864 Base-Backbone interact. energy: -1.500 local terms energy: -251.755786 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -75.950 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -747.630151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.630151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.631572 (E_RNA) where: Base-Base interactions energy: -525.226 where: short stacking energy: -227.443 Base-Backbone interact. energy: 2.338 local terms energy: -232.743485 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -67.656 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -699.293546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.293546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.576511 (E_RNA) where: Base-Base interactions energy: -482.857 where: short stacking energy: -202.476 Base-Backbone interact. energy: -0.947 local terms energy: -222.772716 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -646.084591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.084591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.511092 (E_RNA) where: Base-Base interactions energy: -441.410 where: short stacking energy: -189.818 Base-Backbone interact. energy: -1.033 local terms energy: -205.068714 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -652.355250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.355250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.957082 (E_RNA) where: Base-Base interactions energy: -453.038 where: short stacking energy: -187.383 Base-Backbone interact. energy: -0.046 local terms energy: -200.872699 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -879.944229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.944229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.575607 (E_RNA) where: Base-Base interactions energy: -601.226 where: short stacking energy: -252.476 Base-Backbone interact. energy: -0.175 local terms energy: -286.173914 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -80.275 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -859.562110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.562110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.387947 (E_RNA) where: Base-Base interactions energy: -604.409 where: short stacking energy: -264.143 Base-Backbone interact. energy: -0.182 local terms energy: -262.797000 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -82.999 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -859.539180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.539180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.700671 (E_RNA) where: Base-Base interactions energy: -589.729 where: short stacking energy: -253.746 Base-Backbone interact. energy: -0.249 local terms energy: -276.722753 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -77.737 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -834.377227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.377227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.620807 (E_RNA) where: Base-Base interactions energy: -576.461 where: short stacking energy: -246.750 Base-Backbone interact. energy: -0.775 local terms energy: -265.384077 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -79.505 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -810.997780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.997780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.422158 (E_RNA) where: Base-Base interactions energy: -560.537 where: short stacking energy: -242.666 Base-Backbone interact. energy: -0.498 local terms energy: -255.387760 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -80.951 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -765.490331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.490331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.139717 (E_RNA) where: Base-Base interactions energy: -539.886 where: short stacking energy: -221.905 Base-Backbone interact. energy: -0.810 local terms energy: -225.444392 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -68.483 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -737.128608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.128608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.758077 (E_RNA) where: Base-Base interactions energy: -518.825 where: short stacking energy: -220.027 Base-Backbone interact. energy: -0.691 local terms energy: -225.242422 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -68.257 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -686.020140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.020140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.587072 (E_RNA) where: Base-Base interactions energy: -477.300 where: short stacking energy: -204.091 Base-Backbone interact. energy: -0.911 local terms energy: -215.376308 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -679.389565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.389565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.862457 (E_RNA) where: Base-Base interactions energy: -460.363 where: short stacking energy: -200.038 Base-Backbone interact. energy: -0.321 local terms energy: -221.178339 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -618.254092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.254092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.042674 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -167.522 Base-Backbone interact. energy: 1.146 local terms energy: -193.988866 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -869.097983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.097983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.013182 (E_RNA) where: Base-Base interactions energy: -604.283 where: short stacking energy: -259.395 Base-Backbone interact. energy: -1.164 local terms energy: -271.566217 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -74.450 Dist. restrs. and SS energy: 7.915 (S_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: 405 Temperature: 0.950000 Total energy: -871.536637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.536637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.232599 (E_RNA) where: Base-Base interactions energy: -609.861 where: short stacking energy: -251.926 Base-Backbone interact. energy: -0.688 local terms energy: -268.683249 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -79.254 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -864.662652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.662652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.308810 (E_RNA) where: Base-Base interactions energy: -601.310 where: short stacking energy: -262.132 Base-Backbone interact. energy: -0.139 local terms energy: -270.859973 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -82.911 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -840.580807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.580807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.045518 (E_RNA) where: Base-Base interactions energy: -579.592 where: short stacking energy: -248.838 Base-Backbone interact. energy: -0.016 local terms energy: -266.437971 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -83.263 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -823.296190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.296190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.833823 (E_RNA) where: Base-Base interactions energy: -587.409 where: short stacking energy: -233.525 Base-Backbone interact. energy: -0.835 local terms energy: -243.589929 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -73.790 Dist. restrs. and SS energy: 8.538 (S_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: 405 Temperature: 1.150000 Total energy: -794.398084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.398084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.312782 (E_RNA) where: Base-Base interactions energy: -546.381 where: short stacking energy: -232.570 Base-Backbone interact. energy: -0.276 local terms energy: -248.656093 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -73.577 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -718.313930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.313930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.814600 (E_RNA) where: Base-Base interactions energy: -495.693 where: short stacking energy: -203.156 Base-Backbone interact. energy: -0.443 local terms energy: -231.679143 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: 9.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -713.825635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.825635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.700804 (E_RNA) where: Base-Base interactions energy: -501.408 where: short stacking energy: -222.526 Base-Backbone interact. energy: -0.671 local terms energy: -218.621894 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -73.305 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -677.726945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.726945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.835424 (E_RNA) where: Base-Base interactions energy: -451.588 where: short stacking energy: -189.928 Base-Backbone interact. energy: -1.021 local terms energy: -227.226252 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -57.493 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -596.948280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088094 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -179.775 Base-Backbone interact. energy: -1.138 local terms energy: -192.238231 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -878.508841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.508841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.616429 (E_RNA) where: Base-Base interactions energy: -606.010 where: short stacking energy: -251.818 Base-Backbone interact. energy: -1.079 local terms energy: -279.526969 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -81.883 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -868.842045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.842045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.969087 (E_RNA) where: Base-Base interactions energy: -591.974 where: short stacking energy: -264.563 Base-Backbone interact. energy: -2.439 local terms energy: -281.555262 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -83.245 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -862.336659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.336659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.177369 (E_RNA) where: Base-Base interactions energy: -598.434 where: short stacking energy: -254.871 Base-Backbone interact. energy: -1.101 local terms energy: -270.642015 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -81.890 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -837.279056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.279056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.589219 (E_RNA) where: Base-Base interactions energy: -590.120 where: short stacking energy: -238.032 Base-Backbone interact. energy: -1.042 local terms energy: -253.427646 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -78.434 Dist. restrs. and SS energy: 7.310 (S_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: 406 Temperature: 1.100000 Total energy: -826.740024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.740024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.665253 (E_RNA) where: Base-Base interactions energy: -570.941 where: short stacking energy: -227.256 Base-Backbone interact. energy: -0.983 local terms energy: -262.741709 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -82.625 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -789.095426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.095426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.546771 (E_RNA) where: Base-Base interactions energy: -559.067 where: short stacking energy: -238.874 Base-Backbone interact. energy: -0.757 local terms energy: -230.723375 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -78.923 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -724.551183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.551183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.653101 (E_RNA) where: Base-Base interactions energy: -495.736 where: short stacking energy: -229.472 Base-Backbone interact. energy: 2.007 local terms energy: -236.924181 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -64.090 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -725.500443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.500443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.922140 (E_RNA) where: Base-Base interactions energy: -505.459 where: short stacking energy: -216.282 Base-Backbone interact. energy: -0.654 local terms energy: -223.809069 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -70.853 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -692.024922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.024922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.554202 (E_RNA) where: Base-Base interactions energy: -480.656 where: short stacking energy: -204.174 Base-Backbone interact. energy: -2.753 local terms energy: -211.144910 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -628.555211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.555211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.653354 (E_RNA) where: Base-Base interactions energy: -445.379 where: short stacking energy: -179.295 Base-Backbone interact. energy: 0.186 local terms energy: -184.459944 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -887.158453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.158453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.554572 (E_RNA) where: Base-Base interactions energy: -629.786 where: short stacking energy: -262.668 Base-Backbone interact. energy: -0.055 local terms energy: -265.712903 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -79.774 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -877.142261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.142261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.590846 (E_RNA) where: Base-Base interactions energy: -609.446 where: short stacking energy: -273.982 Base-Backbone interact. energy: -0.285 local terms energy: -275.859616 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -88.965 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -854.130624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.130624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.971647 (E_RNA) where: Base-Base interactions energy: -591.499 where: short stacking energy: -253.510 Base-Backbone interact. energy: -0.426 local terms energy: -271.046131 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -82.378 Dist. restrs. and SS energy: 8.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -838.873519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.873519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.975402 (E_RNA) where: Base-Base interactions energy: -606.816 where: short stacking energy: -255.883 Base-Backbone interact. energy: -0.079 local terms energy: -240.080370 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -77.329 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -824.057128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.057128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.385907 (E_RNA) where: Base-Base interactions energy: -583.653 where: short stacking energy: -252.656 Base-Backbone interact. energy: -0.721 local terms energy: -247.011193 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -80.854 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -783.246454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.246454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.116502 (E_RNA) where: Base-Base interactions energy: -543.450 where: short stacking energy: -233.172 Base-Backbone interact. energy: 0.355 local terms energy: -241.021117 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -69.508 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -725.990624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.990624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.304107 (E_RNA) where: Base-Base interactions energy: -516.096 where: short stacking energy: -223.738 Base-Backbone interact. energy: 0.307 local terms energy: -219.514581 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -64.732 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -689.010952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.010952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.558531 (E_RNA) where: Base-Base interactions energy: -478.550 where: short stacking energy: -191.715 Base-Backbone interact. energy: -1.343 local terms energy: -216.664867 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -657.812969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.812969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.545590 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -194.397 Base-Backbone interact. energy: -0.447 local terms energy: -232.119443 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -65.377 Dist. restrs. and SS energy: 9.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -644.062371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.062371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.399400 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -190.674 Base-Backbone interact. energy: 0.919 local terms energy: -219.708278 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -64.811 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -893.209887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.209887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.059226 (E_RNA) where: Base-Base interactions energy: -628.835 where: short stacking energy: -273.232 Base-Backbone interact. energy: -0.791 local terms energy: -270.434040 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -79.787 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -890.315044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.315044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.448296 (E_RNA) where: Base-Base interactions energy: -616.750 where: short stacking energy: -257.122 Base-Backbone interact. energy: -0.587 local terms energy: -280.111697 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -82.743 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -856.712992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.712992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.190308 (E_RNA) where: Base-Base interactions energy: -598.937 where: short stacking energy: -260.241 Base-Backbone interact. energy: -0.420 local terms energy: -265.832757 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -75.003 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -832.005943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.005943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.323081 (E_RNA) where: Base-Base interactions energy: -573.949 where: short stacking energy: -241.285 Base-Backbone interact. energy: -1.085 local terms energy: -264.289331 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -82.956 Dist. restrs. and SS energy: 7.317 (S_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: 408 Temperature: 1.100000 Total energy: -818.663646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.663646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.288838 (E_RNA) where: Base-Base interactions energy: -565.580 where: short stacking energy: -237.940 Base-Backbone interact. energy: -0.260 local terms energy: -259.448726 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -73.880 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -776.236725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.236725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.916262 (E_RNA) where: Base-Base interactions energy: -547.656 where: short stacking energy: -222.529 Base-Backbone interact. energy: -0.314 local terms energy: -232.946571 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -73.825 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -733.233572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.233572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.366940 (E_RNA) where: Base-Base interactions energy: -504.210 where: short stacking energy: -209.367 Base-Backbone interact. energy: -0.664 local terms energy: -236.492425 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -62.762 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -693.587745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.587745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.035122 (E_RNA) where: Base-Base interactions energy: -484.218 where: short stacking energy: -189.873 Base-Backbone interact. energy: -1.413 local terms energy: -216.404587 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -675.743905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.743905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.017929 (E_RNA) where: Base-Base interactions energy: -447.421 where: short stacking energy: -206.891 Base-Backbone interact. energy: 3.551 local terms energy: -239.147551 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -646.600994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.600994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.764672 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -189.666 Base-Backbone interact. energy: -0.927 local terms energy: -216.786456 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -914.201303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.201303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.834841 (E_RNA) where: Base-Base interactions energy: -647.329 where: short stacking energy: -284.969 Base-Backbone interact. energy: -1.230 local terms energy: -273.275693 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -84.105 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -872.819268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.819268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.682753 (E_RNA) where: Base-Base interactions energy: -599.990 where: short stacking energy: -253.830 Base-Backbone interact. energy: -0.062 local terms energy: -281.631215 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -82.742 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -855.922871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.922871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.554726 (E_RNA) where: Base-Base interactions energy: -610.956 where: short stacking energy: -258.892 Base-Backbone interact. energy: -0.291 local terms energy: -252.307732 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -75.090 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -851.012374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.012374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.220573 (E_RNA) where: Base-Base interactions energy: -603.645 where: short stacking energy: -253.743 Base-Backbone interact. energy: -1.531 local terms energy: -253.045229 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -808.904219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.904219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.536723 (E_RNA) where: Base-Base interactions energy: -557.181 where: short stacking energy: -237.348 Base-Backbone interact. energy: -0.750 local terms energy: -258.606050 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -76.404 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -803.556640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.556640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.958691 (E_RNA) where: Base-Base interactions energy: -562.470 where: short stacking energy: -225.074 Base-Backbone interact. energy: -0.070 local terms energy: -245.418693 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -74.404 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -742.167774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.167774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.023251 (E_RNA) where: Base-Base interactions energy: -524.392 where: short stacking energy: -217.039 Base-Backbone interact. energy: -1.090 local terms energy: -224.541917 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -69.746 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -720.363600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.363600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.958744 (E_RNA) where: Base-Base interactions energy: -494.661 where: short stacking energy: -211.288 Base-Backbone interact. energy: 1.322 local terms energy: -233.619843 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -669.619023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.619023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.615583 (E_RNA) where: Base-Base interactions energy: -460.567 where: short stacking energy: -192.777 Base-Backbone interact. energy: -0.328 local terms energy: -216.721268 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -71.488 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -661.218169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.218169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.998819 (E_RNA) where: Base-Base interactions energy: -442.943 where: short stacking energy: -201.814 Base-Backbone interact. energy: -1.833 local terms energy: -218.222658 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -893.838356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.838356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.248649 (E_RNA) where: Base-Base interactions energy: -619.146 where: short stacking energy: -269.130 Base-Backbone interact. energy: -0.218 local terms energy: -281.884732 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -83.378 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -910.865160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.865160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.712241 (E_RNA) where: Base-Base interactions energy: -634.858 where: short stacking energy: -290.573 Base-Backbone interact. energy: 0.313 local terms energy: -284.167163 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -92.205 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -866.351608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.351608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.444960 (E_RNA) where: Base-Base interactions energy: -608.072 where: short stacking energy: -260.801 Base-Backbone interact. energy: -0.878 local terms energy: -265.495025 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -82.451 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -835.864711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.864711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.710411 (E_RNA) where: Base-Base interactions energy: -577.816 where: short stacking energy: -232.576 Base-Backbone interact. energy: 0.378 local terms energy: -266.271764 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -77.980 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -801.257735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.257735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.437776 (E_RNA) where: Base-Base interactions energy: -569.412 where: short stacking energy: -236.780 Base-Backbone interact. energy: -0.640 local terms energy: -238.385777 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -76.116 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -796.111690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.111690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.337804 (E_RNA) where: Base-Base interactions energy: -560.255 where: short stacking energy: -230.548 Base-Backbone interact. energy: -0.787 local terms energy: -243.296149 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -737.705012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.705012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.068922 (E_RNA) where: Base-Base interactions energy: -515.978 where: short stacking energy: -220.779 Base-Backbone interact. energy: -1.678 local terms energy: -227.413061 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -73.253 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -717.104982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.104982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.924552 (E_RNA) where: Base-Base interactions energy: -501.847 where: short stacking energy: -201.784 Base-Backbone interact. energy: -0.680 local terms energy: -222.397445 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -63.946 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -647.904375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.904375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.119342 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -186.735 Base-Backbone interact. energy: -1.605 local terms energy: -213.093532 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -638.583448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.583448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.583794 (E_RNA) where: Base-Base interactions energy: -451.134 where: short stacking energy: -178.966 Base-Backbone interact. energy: -0.563 local terms energy: -192.887104 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -870.505276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.505276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.337449 (E_RNA) where: Base-Base interactions energy: -586.555 where: short stacking energy: -261.976 Base-Backbone interact. energy: -0.618 local terms energy: -291.164027 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -870.837961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.837961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.752429 (E_RNA) where: Base-Base interactions energy: -602.394 where: short stacking energy: -254.677 Base-Backbone interact. energy: -0.210 local terms energy: -273.148311 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -84.206 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -874.694257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.694257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.527206 (E_RNA) where: Base-Base interactions energy: -603.306 where: short stacking energy: -275.726 Base-Backbone interact. energy: -1.040 local terms energy: -277.181535 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -87.768 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -836.471533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.471533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.227770 (E_RNA) where: Base-Base interactions energy: -587.563 where: short stacking energy: -255.257 Base-Backbone interact. energy: 0.106 local terms energy: -255.771149 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -78.796 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -820.760322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.760322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.083627 (E_RNA) where: Base-Base interactions energy: -574.162 where: short stacking energy: -234.216 Base-Backbone interact. energy: -0.366 local terms energy: -253.555081 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -72.818 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -797.525848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.525848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.805915 (E_RNA) where: Base-Base interactions energy: -573.539 where: short stacking energy: -235.086 Base-Backbone interact. energy: -0.532 local terms energy: -231.734594 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -68.004 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -728.750237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.750237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.904832 (E_RNA) where: Base-Base interactions energy: -495.821 where: short stacking energy: -199.978 Base-Backbone interact. energy: -0.871 local terms energy: -240.213008 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -65.052 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -714.311623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.311623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.585612 (E_RNA) where: Base-Base interactions energy: -478.783 where: short stacking energy: -208.327 Base-Backbone interact. energy: -0.912 local terms energy: -236.890953 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -703.919567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.919567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.547561 (E_RNA) where: Base-Base interactions energy: -477.005 where: short stacking energy: -203.083 Base-Backbone interact. energy: -0.810 local terms energy: -232.732599 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -63.366 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -613.081684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.081684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.338196 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -176.681 Base-Backbone interact. energy: -0.926 local terms energy: -188.537673 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -901.548798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.548798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.650217 (E_RNA) where: Base-Base interactions energy: -629.051 where: short stacking energy: -286.941 Base-Backbone interact. energy: 0.613 local terms energy: -280.212650 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -88.734 Dist. restrs. and SS energy: 7.101 (S_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: -882.181440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.181440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.768130 (E_RNA) where: Base-Base interactions energy: -614.067 where: short stacking energy: -273.387 Base-Backbone interact. energy: -0.290 local terms energy: -275.411186 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -78.666 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -862.969216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.969216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.074315 (E_RNA) where: Base-Base interactions energy: -604.413 where: short stacking energy: -271.427 Base-Backbone interact. energy: 1.359 local terms energy: -267.021125 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -83.967 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -837.043454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.043454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.054360 (E_RNA) where: Base-Base interactions energy: -590.514 where: short stacking energy: -256.346 Base-Backbone interact. energy: 2.738 local terms energy: -257.278100 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -75.001 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -804.939742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.939742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.660233 (E_RNA) where: Base-Base interactions energy: -561.219 where: short stacking energy: -230.728 Base-Backbone interact. energy: -0.812 local terms energy: -250.629862 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -69.561 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -796.858274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.858274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.439480 (E_RNA) where: Base-Base interactions energy: -552.012 where: short stacking energy: -228.556 Base-Backbone interact. energy: -0.806 local terms energy: -251.621259 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -717.810398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.810398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.012133 (E_RNA) where: Base-Base interactions energy: -486.692 where: short stacking energy: -210.967 Base-Backbone interact. energy: -2.194 local terms energy: -231.125874 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -68.548 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -737.054052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.054052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.944040 (E_RNA) where: Base-Base interactions energy: -510.685 where: short stacking energy: -216.678 Base-Backbone interact. energy: -0.506 local terms energy: -233.753631 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -72.281 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -683.096113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.096113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.097145 (E_RNA) where: Base-Base interactions energy: -459.591 where: short stacking energy: -187.569 Base-Backbone interact. energy: 0.032 local terms energy: -228.537866 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -54.420 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -639.013366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.013366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.291805 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -191.704 Base-Backbone interact. energy: -0.587 local terms energy: -204.600588 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -59.677 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -891.189016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.189016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.974414 (E_RNA) where: Base-Base interactions energy: -623.618 where: short stacking energy: -268.201 Base-Backbone interact. energy: -0.787 local terms energy: -273.570122 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -83.617 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -891.743777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.743777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.682605 (E_RNA) where: Base-Base interactions energy: -611.392 where: short stacking energy: -270.387 Base-Backbone interact. energy: -0.102 local terms energy: -287.188300 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -90.309 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -853.679459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.679459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.579406 (E_RNA) where: Base-Base interactions energy: -598.537 where: short stacking energy: -262.391 Base-Backbone interact. energy: -0.169 local terms energy: -262.873055 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -82.622 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -820.334683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.334683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.789174 (E_RNA) where: Base-Base interactions energy: -589.141 where: short stacking energy: -251.720 Base-Backbone interact. energy: 0.514 local terms energy: -239.161928 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -71.143 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -843.126929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.126929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.999815 (E_RNA) where: Base-Base interactions energy: -589.331 where: short stacking energy: -254.831 Base-Backbone interact. energy: 1.526 local terms energy: -263.195237 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -79.826 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -732.065316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.065316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.805165 (E_RNA) where: Base-Base interactions energy: -483.344 where: short stacking energy: -212.306 Base-Backbone interact. energy: -1.063 local terms energy: -251.398310 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -65.711 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -780.292829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.292829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.469787 (E_RNA) where: Base-Base interactions energy: -549.731 where: short stacking energy: -237.004 Base-Backbone interact. energy: -0.712 local terms energy: -237.026488 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -69.744 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -720.409788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.409788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.732200 (E_RNA) where: Base-Base interactions energy: -498.726 where: short stacking energy: -216.044 Base-Backbone interact. energy: 0.232 local terms energy: -228.237932 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -72.417 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -667.978462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.978462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.014233 (E_RNA) where: Base-Base interactions energy: -464.409 where: short stacking energy: -192.465 Base-Backbone interact. energy: 1.154 local terms energy: -210.759301 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -61.548 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. 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: -625.449213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.449213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.012403 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -183.734 Base-Backbone interact. energy: 2.257 local terms energy: -204.311590 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -899.793292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.793292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.790554 (E_RNA) where: Base-Base interactions energy: -631.600 where: short stacking energy: -261.605 Base-Backbone interact. energy: 0.375 local terms energy: -275.565619 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -76.504 Dist. restrs. and SS energy: 6.997 (S_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: -873.872793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.872793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.839525 (E_RNA) where: Base-Base interactions energy: -597.835 where: short stacking energy: -262.688 Base-Backbone interact. energy: -1.198 local terms energy: -281.806686 where: bonds (distance) C4'-P energy: -60.359 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -80.813 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -858.830414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.830414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.494299 (E_RNA) where: Base-Base interactions energy: -609.709 where: short stacking energy: -259.090 Base-Backbone interact. energy: -0.278 local terms energy: -255.506981 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -80.327 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -832.433575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.433575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.375295 (E_RNA) where: Base-Base interactions energy: -580.556 where: short stacking energy: -255.230 Base-Backbone interact. energy: -0.494 local terms energy: -257.326004 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -76.633 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -845.337060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.337060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.525807 (E_RNA) where: Base-Base interactions energy: -598.144 where: short stacking energy: -250.294 Base-Backbone interact. energy: -0.333 local terms energy: -255.048926 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -83.519 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -755.212653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.212653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.529276 (E_RNA) where: Base-Base interactions energy: -494.960 where: short stacking energy: -224.060 Base-Backbone interact. energy: 0.051 local terms energy: -261.620780 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -726.547105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.547105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.761925 (E_RNA) where: Base-Base interactions energy: -501.870 where: short stacking energy: -206.757 Base-Backbone interact. energy: -0.987 local terms energy: -231.904776 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -71.646 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -752.967380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.967380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.737102 (E_RNA) where: Base-Base interactions energy: -524.580 where: short stacking energy: -232.596 Base-Backbone interact. energy: -0.361 local terms energy: -233.795695 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -72.633 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -683.067054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.067054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.263752 (E_RNA) where: Base-Base interactions energy: -463.728 where: short stacking energy: -190.676 Base-Backbone interact. energy: -0.240 local terms energy: -226.294822 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -59.152 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -668.263372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.263372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.742493 (E_RNA) where: Base-Base interactions energy: -457.815 where: short stacking energy: -181.156 Base-Backbone interact. energy: 1.697 local terms energy: -218.624131 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -891.129399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.129399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.417487 (E_RNA) where: Base-Base interactions energy: -631.345 where: short stacking energy: -254.445 Base-Backbone interact. energy: 1.715 local terms energy: -267.787464 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -58.924 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -74.573 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -878.479644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.479644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.724166 (E_RNA) where: Base-Base interactions energy: -587.625 where: short stacking energy: -263.722 Base-Backbone interact. energy: -1.125 local terms energy: -296.974098 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -89.409 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -860.192074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.192074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.214344 (E_RNA) where: Base-Base interactions energy: -604.583 where: short stacking energy: -248.369 Base-Backbone interact. energy: -0.569 local terms energy: -262.061984 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -78.080 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -843.577511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.577511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.895814 (E_RNA) where: Base-Base interactions energy: -586.675 where: short stacking energy: -252.404 Base-Backbone interact. energy: -0.513 local terms energy: -263.707771 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -77.801 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -813.816421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.816421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.242633 (E_RNA) where: Base-Base interactions energy: -567.107 where: short stacking energy: -246.471 Base-Backbone interact. energy: -0.429 local terms energy: -253.706376 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -73.468 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -736.877026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.877026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.251005 (E_RNA) where: Base-Base interactions energy: -497.789 where: short stacking energy: -206.046 Base-Backbone interact. energy: -0.425 local terms energy: -248.037923 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -69.762 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -746.155109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.155109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.406191 (E_RNA) where: Base-Base interactions energy: -489.396 where: short stacking energy: -221.707 Base-Backbone interact. energy: -0.684 local terms energy: -262.326259 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -77.725 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -700.618617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.618617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.229302 (E_RNA) where: Base-Base interactions energy: -473.131 where: short stacking energy: -207.995 Base-Backbone interact. energy: 0.683 local terms energy: -229.780950 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -65.084 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -679.378776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.378776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.007739 (E_RNA) where: Base-Base interactions energy: -489.648 where: short stacking energy: -216.704 Base-Backbone interact. energy: -0.339 local terms energy: -197.021353 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. 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: -603.066153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.066153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.007333 (E_RNA) where: Base-Base interactions energy: -417.119 where: short stacking energy: -178.295 Base-Backbone interact. energy: -0.021 local terms energy: -193.867723 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -901.072235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.072235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.321463 (E_RNA) where: Base-Base interactions energy: -626.294 where: short stacking energy: -273.820 Base-Backbone interact. energy: -0.275 local terms energy: -281.752490 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -87.118 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -879.986264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.986264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.464211 (E_RNA) where: Base-Base interactions energy: -611.486 where: short stacking energy: -267.323 Base-Backbone interact. energy: -0.060 local terms energy: -276.917521 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -84.748 Dist. restrs. and SS energy: 8.478 (S_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: 416 Temperature: 1.000000 Total energy: -870.032790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.032790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.991566 (E_RNA) where: Base-Base interactions energy: -599.587 where: short stacking energy: -277.277 Base-Backbone interact. energy: -0.618 local terms energy: -277.786080 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -88.582 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -834.998029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.998029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.079358 (E_RNA) where: Base-Base interactions energy: -581.335 where: short stacking energy: -253.112 Base-Backbone interact. energy: 1.020 local terms energy: -261.765035 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -79.435 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -820.112597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.112597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.089294 (E_RNA) where: Base-Base interactions energy: -561.263 where: short stacking energy: -253.878 Base-Backbone interact. energy: -1.452 local terms energy: -263.374268 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -79.723 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -741.504887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.504887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.161567 (E_RNA) where: Base-Base interactions energy: -505.563 where: short stacking energy: -222.732 Base-Backbone interact. energy: -0.299 local terms energy: -244.300371 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -77.376 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -721.282439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.282439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.093923 (E_RNA) where: Base-Base interactions energy: -495.053 where: short stacking energy: -206.386 Base-Backbone interact. energy: -0.854 local terms energy: -226.187165 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -729.010364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.010364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.955273 (E_RNA) where: Base-Base interactions energy: -497.558 where: short stacking energy: -221.426 Base-Backbone interact. energy: -0.264 local terms energy: -237.133670 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -75.163 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -658.036472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.036472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.552552 (E_RNA) where: Base-Base interactions energy: -448.663 where: short stacking energy: -207.021 Base-Backbone interact. energy: -0.241 local terms energy: -215.649195 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -65.665 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -660.558958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.558958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.537698 (E_RNA) where: Base-Base interactions energy: -445.498 where: short stacking energy: -194.599 Base-Backbone interact. energy: -1.076 local terms energy: -218.963298 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -56.726 Dist. restrs. and SS energy: 4.979 (S_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: 417 Temperature: 0.900000 Total energy: -885.109352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.109352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.536699 (E_RNA) where: Base-Base interactions energy: -634.070 where: short stacking energy: -277.128 Base-Backbone interact. energy: -0.371 local terms energy: -258.095253 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -84.518 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -873.487294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.487294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.027302 (E_RNA) where: Base-Base interactions energy: -601.437 where: short stacking energy: -256.475 Base-Backbone interact. energy: 0.458 local terms energy: -280.047540 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -79.272 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -866.318703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.318703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.109008 (E_RNA) where: Base-Base interactions energy: -609.366 where: short stacking energy: -264.777 Base-Backbone interact. energy: 0.400 local terms energy: -265.143244 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -78.240 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -835.212600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.212600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.880874 (E_RNA) where: Base-Base interactions energy: -566.197 where: short stacking energy: -244.348 Base-Backbone interact. energy: -1.578 local terms energy: -275.105764 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -830.329551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.329551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.714916 (E_RNA) where: Base-Base interactions energy: -575.296 where: short stacking energy: -249.868 Base-Backbone interact. energy: -0.153 local terms energy: -262.266068 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -80.581 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -729.390199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.390199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.683798 (E_RNA) where: Base-Base interactions energy: -504.166 where: short stacking energy: -216.633 Base-Backbone interact. energy: -0.684 local terms energy: -225.833970 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -714.200856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.200856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.502995 (E_RNA) where: Base-Base interactions energy: -496.162 where: short stacking energy: -207.551 Base-Backbone interact. energy: -0.040 local terms energy: -225.300852 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -63.348 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -703.946883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.946883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.105077 (E_RNA) where: Base-Base interactions energy: -495.700 where: short stacking energy: -216.475 Base-Backbone interact. energy: -0.691 local terms energy: -215.714512 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -56.290 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -625.946009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.946009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.641732 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -186.451 Base-Backbone interact. energy: -0.196 local terms energy: -198.102303 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -54.079 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -646.615916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.615916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.623532 (E_RNA) where: Base-Base interactions energy: -449.789 where: short stacking energy: -201.038 Base-Backbone interact. energy: 0.015 local terms energy: -198.849271 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -61.194 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -889.276220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.276220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.230975 (E_RNA) where: Base-Base interactions energy: -620.293 where: short stacking energy: -266.061 Base-Backbone interact. energy: -0.602 local terms energy: -275.335856 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -79.453 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -863.286863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.110123 (E_RNA) where: Base-Base interactions energy: -596.966 where: short stacking energy: -257.086 Base-Backbone interact. energy: -0.156 local terms energy: -272.988141 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -78.545 Dist. restrs. and SS energy: 6.823 (S_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: 418 Temperature: 1.000000 Total energy: -846.075164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.075164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.350452 (E_RNA) where: Base-Base interactions energy: -588.767 where: short stacking energy: -248.001 Base-Backbone interact. energy: 0.626 local terms energy: -266.209719 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -75.671 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -843.604781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.604781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.826424 (E_RNA) where: Base-Base interactions energy: -579.227 where: short stacking energy: -247.144 Base-Backbone interact. energy: -0.206 local terms energy: -270.393875 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -79.389 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -770.264410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.264410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.640155 (E_RNA) where: Base-Base interactions energy: -504.724 where: short stacking energy: -232.077 Base-Backbone interact. energy: -0.764 local terms energy: -266.151828 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -74.416 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -785.222199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.222199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.931331 (E_RNA) where: Base-Base interactions energy: -553.870 where: short stacking energy: -220.099 Base-Backbone interact. energy: 0.808 local terms energy: -239.869473 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -68.122 Dist. restrs. and SS energy: 7.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -698.670302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.670302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.600626 (E_RNA) where: Base-Base interactions energy: -479.045 where: short stacking energy: -199.642 Base-Backbone interact. energy: -0.751 local terms energy: -227.804693 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -62.838 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -705.210599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.210599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.650740 (E_RNA) where: Base-Base interactions energy: -467.287 where: short stacking energy: -210.295 Base-Backbone interact. energy: 0.091 local terms energy: -246.455342 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -71.817 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -642.431954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.431954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.278114 (E_RNA) where: Base-Base interactions energy: -450.610 where: short stacking energy: -189.369 Base-Backbone interact. energy: -0.232 local terms energy: -195.435901 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -641.198521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.198521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.217782 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -175.190 Base-Backbone interact. energy: -0.527 local terms energy: -205.277343 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -899.146716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.146716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.104614 (E_RNA) where: Base-Base interactions energy: -618.709 where: short stacking energy: -269.485 Base-Backbone interact. energy: -0.056 local terms energy: -287.339008 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -48.453 tors. eta vs tors. theta energy: -82.376 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -883.295929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.295929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.662204 (E_RNA) where: Base-Base interactions energy: -620.201 where: short stacking energy: -257.132 Base-Backbone interact. energy: -0.272 local terms energy: -270.189248 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -79.359 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -861.328250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.328250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.498191 (E_RNA) where: Base-Base interactions energy: -594.559 where: short stacking energy: -266.542 Base-Backbone interact. energy: 1.485 local terms energy: -274.423695 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -84.385 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -829.620361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.620361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.662714 (E_RNA) where: Base-Base interactions energy: -583.439 where: short stacking energy: -234.302 Base-Backbone interact. energy: 0.868 local terms energy: -255.091967 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -73.453 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -754.199284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.199284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.364026 (E_RNA) where: Base-Base interactions energy: -495.545 where: short stacking energy: -220.641 Base-Backbone interact. energy: -0.455 local terms energy: -259.363746 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -65.010 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -785.932019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.932019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.599405 (E_RNA) where: Base-Base interactions energy: -552.613 where: short stacking energy: -217.138 Base-Backbone interact. energy: -0.132 local terms energy: -239.853769 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -691.507241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.507241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.256197 (E_RNA) where: Base-Base interactions energy: -480.503 where: short stacking energy: -198.225 Base-Backbone interact. energy: -1.137 local terms energy: -218.616532 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -60.962 Dist. restrs. and SS energy: 8.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -663.006054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.006054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.749734 (E_RNA) where: Base-Base interactions energy: -468.561 where: short stacking energy: -207.191 Base-Backbone interact. energy: -0.495 local terms energy: -200.693496 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -691.679164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.679164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.899967 (E_RNA) where: Base-Base interactions energy: -485.671 where: short stacking energy: -195.995 Base-Backbone interact. energy: 0.234 local terms energy: -214.462927 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -645.807197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.807197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.189294 (E_RNA) where: Base-Base interactions energy: -448.498 where: short stacking energy: -179.822 Base-Backbone interact. energy: 0.774 local terms energy: -205.465048 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -897.093117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.093117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.479039 (E_RNA) where: Base-Base interactions energy: -630.008 where: short stacking energy: -276.720 Base-Backbone interact. energy: -0.741 local terms energy: -273.730440 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -82.569 Dist. restrs. and SS energy: 7.386 (S_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: 420 Temperature: 0.950000 Total energy: -880.735315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.735315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.049161 (E_RNA) where: Base-Base interactions energy: -608.330 where: short stacking energy: -255.158 Base-Backbone interact. energy: -0.058 local terms energy: -280.660518 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -86.901 Dist. restrs. and SS energy: 8.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -866.155819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.155819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.177571 (E_RNA) where: Base-Base interactions energy: -604.146 where: short stacking energy: -263.007 Base-Backbone interact. energy: -0.023 local terms energy: -270.008322 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -86.747 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -819.018388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.018388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.734884 (E_RNA) where: Base-Base interactions energy: -571.976 where: short stacking energy: -235.430 Base-Backbone interact. energy: -1.957 local terms energy: -252.801561 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -782.975189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.975189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.839862 (E_RNA) where: Base-Base interactions energy: -537.081 where: short stacking energy: -220.633 Base-Backbone interact. energy: -0.469 local terms energy: -254.289487 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: 8.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -746.228744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.228744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.060404 (E_RNA) where: Base-Base interactions energy: -499.289 where: short stacking energy: -220.790 Base-Backbone interact. energy: -0.788 local terms energy: -247.982530 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -71.220 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -734.132248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.132248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.099939 (E_RNA) where: Base-Base interactions energy: -506.112 where: short stacking energy: -219.896 Base-Backbone interact. energy: 0.511 local terms energy: -236.498477 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -681.133366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.133366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.389483 (E_RNA) where: Base-Base interactions energy: -468.933 where: short stacking energy: -195.571 Base-Backbone interact. energy: -2.040 local terms energy: -217.415646 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. 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: -662.932375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.932375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.866001 (E_RNA) where: Base-Base interactions energy: -467.741 where: short stacking energy: -192.321 Base-Backbone interact. energy: -0.865 local terms energy: -200.259971 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -62.570 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -637.374572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.374572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.676150 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -185.082 Base-Backbone interact. energy: -1.080 local terms energy: -221.039659 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -907.314447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.314447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.770083 (E_RNA) where: Base-Base interactions energy: -622.112 where: short stacking energy: -277.513 Base-Backbone interact. energy: -0.606 local terms energy: -291.051931 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -86.519 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -884.452886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.452886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.993029 (E_RNA) where: Base-Base interactions energy: -608.455 where: short stacking energy: -265.418 Base-Backbone interact. energy: -0.216 local terms energy: -284.321477 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -82.970 Dist. restrs. and SS energy: 8.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -860.446577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.446577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.699238 (E_RNA) where: Base-Base interactions energy: -605.607 where: short stacking energy: -264.279 Base-Backbone interact. energy: -0.225 local terms energy: -262.867299 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -82.406 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -815.686272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.686272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.711620 (E_RNA) where: Base-Base interactions energy: -590.458 where: short stacking energy: -214.320 Base-Backbone interact. energy: -1.234 local terms energy: -229.019694 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -61.803 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -826.609795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.609795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.155024 (E_RNA) where: Base-Base interactions energy: -585.703 where: short stacking energy: -258.539 Base-Backbone interact. energy: -0.163 local terms energy: -248.289186 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -757.114883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.114883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.489495 (E_RNA) where: Base-Base interactions energy: -522.531 where: short stacking energy: -217.847 Base-Backbone interact. energy: -0.662 local terms energy: -241.296529 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -69.794 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -735.536506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.536506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.689766 (E_RNA) where: Base-Base interactions energy: -497.095 where: short stacking energy: -218.659 Base-Backbone interact. energy: -0.708 local terms energy: -239.886792 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -706.306709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.306709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.043256 (E_RNA) where: Base-Base interactions energy: -461.026 where: short stacking energy: -190.828 Base-Backbone interact. energy: -0.891 local terms energy: -246.126367 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -64.500 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -647.499297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.499297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.364199 (E_RNA) where: Base-Base interactions energy: -466.694 where: short stacking energy: -174.767 Base-Backbone interact. energy: 0.369 local terms energy: -189.039183 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -647.408411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.408411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.319298 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -186.898 Base-Backbone interact. energy: 2.314 local terms energy: -221.765289 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -905.012509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.012509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.828306 (E_RNA) where: Base-Base interactions energy: -635.408 where: short stacking energy: -267.267 Base-Backbone interact. energy: -0.675 local terms energy: -275.745320 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -76.715 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -884.088205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.088205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.753654 (E_RNA) where: Base-Base interactions energy: -611.579 where: short stacking energy: -267.090 Base-Backbone interact. energy: -0.290 local terms energy: -280.884604 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -46.615 tors. eta vs tors. theta energy: -83.214 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -849.797488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.797488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.598245 (E_RNA) where: Base-Base interactions energy: -590.212 where: short stacking energy: -255.909 Base-Backbone interact. energy: -0.652 local terms energy: -266.734291 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -75.194 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -795.648199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.648199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.835913 (E_RNA) where: Base-Base interactions energy: -557.412 where: short stacking energy: -213.020 Base-Backbone interact. energy: -1.678 local terms energy: -242.745507 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -797.336885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.336885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.317285 (E_RNA) where: Base-Base interactions energy: -542.088 where: short stacking energy: -215.130 Base-Backbone interact. energy: -0.309 local terms energy: -262.920341 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -737.626083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.626083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.088538 (E_RNA) where: Base-Base interactions energy: -511.066 where: short stacking energy: -216.683 Base-Backbone interact. energy: -0.747 local terms energy: -234.275653 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -68.925 Dist. restrs. and SS energy: 8.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -684.864709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.864709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.190427 (E_RNA) where: Base-Base interactions energy: -457.292 where: short stacking energy: -191.501 Base-Backbone interact. energy: -0.628 local terms energy: -235.269773 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -690.055224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.055224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.692021 (E_RNA) where: Base-Base interactions energy: -473.299 where: short stacking energy: -201.868 Base-Backbone interact. energy: 0.959 local terms energy: -221.351821 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -616.610118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.610118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.825816 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -171.155 Base-Backbone interact. energy: -1.259 local terms energy: -202.710413 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -663.837760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.837760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.666009 (E_RNA) where: Base-Base interactions energy: -476.220 where: short stacking energy: -202.739 Base-Backbone interact. energy: -0.925 local terms energy: -195.520894 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -906.434045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.434045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.136075 (E_RNA) where: Base-Base interactions energy: -637.172 where: short stacking energy: -261.652 Base-Backbone interact. energy: -0.896 local terms energy: -275.068651 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -76.658 Dist. restrs. and SS energy: 6.702 (S_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: 423 Temperature: 0.950000 Total energy: -882.243037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.243037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.057192 (E_RNA) where: Base-Base interactions energy: -618.073 where: short stacking energy: -268.493 Base-Backbone interact. energy: -2.111 local terms energy: -268.873720 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -55.196 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -85.153 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -857.860457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.860457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.473603 (E_RNA) where: Base-Base interactions energy: -596.453 where: short stacking energy: -273.158 Base-Backbone interact. energy: -0.039 local terms energy: -268.981974 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -79.751 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -828.851118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.851118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.893031 (E_RNA) where: Base-Base interactions energy: -581.645 where: short stacking energy: -253.760 Base-Backbone interact. energy: -0.070 local terms energy: -255.178832 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -80.560 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -791.657072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.657072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.775448 (E_RNA) where: Base-Base interactions energy: -553.550 where: short stacking energy: -224.375 Base-Backbone interact. energy: 0.366 local terms energy: -244.591329 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -65.524 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -756.579175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.579175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.898666 (E_RNA) where: Base-Base interactions energy: -524.078 where: short stacking energy: -225.200 Base-Backbone interact. energy: -0.486 local terms energy: -240.334820 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -746.703925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.703925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.620445 (E_RNA) where: Base-Base interactions energy: -535.563 where: short stacking energy: -220.108 Base-Backbone interact. energy: -0.456 local terms energy: -217.600761 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -70.433 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -676.945105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.945105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.729805 (E_RNA) where: Base-Base interactions energy: -450.172 where: short stacking energy: -197.608 Base-Backbone interact. energy: -1.441 local terms energy: -229.117026 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -65.542 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -664.347693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.347693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.185862 (E_RNA) where: Base-Base interactions energy: -446.894 where: short stacking energy: -184.835 Base-Backbone interact. energy: -0.627 local terms energy: -218.665056 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -64.698 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -663.420179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.420179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.209475 (E_RNA) where: Base-Base interactions energy: -464.692 where: short stacking energy: -198.071 Base-Backbone interact. energy: -0.641 local terms energy: -206.876230 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -900.829522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.829522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.197044 (E_RNA) where: Base-Base interactions energy: -617.956 where: short stacking energy: -265.536 Base-Backbone interact. energy: -0.867 local terms energy: -287.374675 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -56.684 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -85.317 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -882.493699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.493699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.861753 (E_RNA) where: Base-Base interactions energy: -618.604 where: short stacking energy: -256.896 Base-Backbone interact. energy: -0.639 local terms energy: -270.618677 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -79.135 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -854.467146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.467146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.914426 (E_RNA) where: Base-Base interactions energy: -590.708 where: short stacking energy: -254.678 Base-Backbone interact. energy: -0.458 local terms energy: -270.748993 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -61.410 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -82.136 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -836.572257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.572257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.624827 (E_RNA) where: Base-Base interactions energy: -585.260 where: short stacking energy: -243.261 Base-Backbone interact. energy: -0.616 local terms energy: -257.748242 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -82.874 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -800.999506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.999506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.095337 (E_RNA) where: Base-Base interactions energy: -564.193 where: short stacking energy: -235.374 Base-Backbone interact. energy: -0.432 local terms energy: -245.470969 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -74.502 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -737.180221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.180221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.901692 (E_RNA) where: Base-Base interactions energy: -514.294 where: short stacking energy: -207.870 Base-Backbone interact. energy: -0.935 local terms energy: -229.672421 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -784.335586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.335586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.380663 (E_RNA) where: Base-Base interactions energy: -547.314 where: short stacking energy: -245.344 Base-Backbone interact. energy: 0.833 local terms energy: -246.899933 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -74.571 Dist. restrs. and SS energy: 9.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -682.758075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.758075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.732531 (E_RNA) where: Base-Base interactions energy: -487.485 where: short stacking energy: -207.067 Base-Backbone interact. energy: -1.452 local terms energy: -199.795714 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -63.065 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -694.771946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.771946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.621521 (E_RNA) where: Base-Base interactions energy: -487.417 where: short stacking energy: -198.000 Base-Backbone interact. energy: -0.090 local terms energy: -215.114875 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -68.548 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -657.626873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.626873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.548832 (E_RNA) where: Base-Base interactions energy: -449.664 where: short stacking energy: -188.869 Base-Backbone interact. energy: -0.877 local terms energy: -210.007591 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -904.423113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.423113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.460880 (E_RNA) where: Base-Base interactions energy: -635.202 where: short stacking energy: -285.891 Base-Backbone interact. energy: -0.817 local terms energy: -276.441971 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -86.021 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -876.038810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.038810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.089842 (E_RNA) where: Base-Base interactions energy: -612.091 where: short stacking energy: -260.665 Base-Backbone interact. energy: -0.315 local terms energy: -270.683945 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -80.605 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -850.538226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.538226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.280551 (E_RNA) where: Base-Base interactions energy: -600.895 where: short stacking energy: -240.149 Base-Backbone interact. energy: -1.446 local terms energy: -257.939823 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -71.683 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -824.104170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.104170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.569564 (E_RNA) where: Base-Base interactions energy: -569.836 where: short stacking energy: -241.137 Base-Backbone interact. energy: 0.823 local terms energy: -262.556662 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -78.478 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -817.223042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.223042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.615504 (E_RNA) where: Base-Base interactions energy: -568.456 where: short stacking energy: -231.089 Base-Backbone interact. energy: -0.117 local terms energy: -256.042194 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -77.693 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -790.651390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.651390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.862379 (E_RNA) where: Base-Base interactions energy: -544.345 where: short stacking energy: -235.820 Base-Backbone interact. energy: -0.760 local terms energy: -251.756956 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -755.417490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.417490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.406194 (E_RNA) where: Base-Base interactions energy: -505.774 where: short stacking energy: -232.998 Base-Backbone interact. energy: -0.422 local terms energy: -256.210534 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -698.772549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.772549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.800917 (E_RNA) where: Base-Base interactions energy: -480.072 where: short stacking energy: -202.033 Base-Backbone interact. energy: -0.199 local terms energy: -227.529956 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -59.677 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -667.595198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.595198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.094913 (E_RNA) where: Base-Base interactions energy: -449.210 where: short stacking energy: -201.536 Base-Backbone interact. energy: -0.452 local terms energy: -223.432905 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -68.821 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -644.894797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.894797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.937282 (E_RNA) where: Base-Base interactions energy: -448.372 where: short stacking energy: -198.014 Base-Backbone interact. energy: -0.901 local terms energy: -201.664629 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -885.138878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.138878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.222603 (E_RNA) where: Base-Base interactions energy: -607.528 where: short stacking energy: -256.012 Base-Backbone interact. energy: -1.202 local terms energy: -283.493151 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -80.629 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -882.329521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.329521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.858172 (E_RNA) where: Base-Base interactions energy: -606.188 where: short stacking energy: -248.833 Base-Backbone interact. energy: -1.870 local terms energy: -280.800087 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -82.600 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -864.310820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.310820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.637859 (E_RNA) where: Base-Base interactions energy: -584.944 where: short stacking energy: -240.887 Base-Backbone interact. energy: -0.181 local terms energy: -287.512782 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -83.887 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -811.849820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.849820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.842536 (E_RNA) where: Base-Base interactions energy: -558.958 where: short stacking energy: -239.081 Base-Backbone interact. energy: -0.602 local terms energy: -260.282435 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -68.072 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -816.706773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.706773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.515042 (E_RNA) where: Base-Base interactions energy: -569.605 where: short stacking energy: -248.696 Base-Backbone interact. energy: 0.891 local terms energy: -254.801489 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -80.256 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -799.114010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.114010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.994495 (E_RNA) where: Base-Base interactions energy: -562.561 where: short stacking energy: -242.494 Base-Backbone interact. energy: -0.403 local terms energy: -243.030141 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -71.698 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -735.154654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.154654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.236346 (E_RNA) where: Base-Base interactions energy: -510.837 where: short stacking energy: -214.082 Base-Backbone interact. energy: 1.085 local terms energy: -232.484966 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -67.825 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -701.429159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.429159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.891455 (E_RNA) where: Base-Base interactions energy: -489.455 where: short stacking energy: -211.725 Base-Backbone interact. energy: 0.321 local terms energy: -218.757821 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -625.851555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.851555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.565663 (E_RNA) where: Base-Base interactions energy: -442.732 where: short stacking energy: -202.251 Base-Backbone interact. energy: 0.384 local terms energy: -188.216936 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -658.063898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.063898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.307831 (E_RNA) where: Base-Base interactions energy: -455.750 where: short stacking energy: -182.455 Base-Backbone interact. energy: -0.322 local terms energy: -210.235170 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 8.244 (S_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: 427 Temperature: 0.900000 Total energy: -897.971966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.971966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.872598 (E_RNA) where: Base-Base interactions energy: -621.286 where: short stacking energy: -274.236 Base-Backbone interact. energy: -0.319 local terms energy: -283.267823 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -86.041 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -879.690947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.690947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.443092 (E_RNA) where: Base-Base interactions energy: -616.405 where: short stacking energy: -275.073 Base-Backbone interact. energy: -2.309 local terms energy: -269.728374 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -82.927 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -867.950248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.950248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.120503 (E_RNA) where: Base-Base interactions energy: -606.376 where: short stacking energy: -264.174 Base-Backbone interact. energy: -0.425 local terms energy: -268.320065 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -82.065 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -832.519519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.519519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.700336 (E_RNA) where: Base-Base interactions energy: -593.310 where: short stacking energy: -252.764 Base-Backbone interact. energy: -0.045 local terms energy: -246.344917 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -78.385 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -779.952877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.952877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.492833 (E_RNA) where: Base-Base interactions energy: -544.149 where: short stacking energy: -235.752 Base-Backbone interact. energy: -0.866 local terms energy: -242.477276 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -77.986 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -807.689996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.689996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.360802 (E_RNA) where: Base-Base interactions energy: -560.539 where: short stacking energy: -229.098 Base-Backbone interact. energy: -0.182 local terms energy: -254.639981 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -78.140 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -726.295918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.295918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.653083 (E_RNA) where: Base-Base interactions energy: -510.262 where: short stacking energy: -220.263 Base-Backbone interact. energy: -1.374 local terms energy: -223.016642 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -723.620478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.620478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.379593 (E_RNA) where: Base-Base interactions energy: -484.429 where: short stacking energy: -197.158 Base-Backbone interact. energy: 0.197 local terms energy: -245.147705 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -633.853900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.853900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.106696 (E_RNA) where: Base-Base interactions energy: -431.389 where: short stacking energy: -178.368 Base-Backbone interact. energy: -0.560 local terms energy: -211.158094 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -597.693026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.693026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.717381 (E_RNA) where: Base-Base interactions energy: -394.187 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.240 local terms energy: -208.291173 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -889.706694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.706694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.091239 (E_RNA) where: Base-Base interactions energy: -626.077 where: short stacking energy: -265.904 Base-Backbone interact. energy: 1.440 local terms energy: -272.454330 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -84.011 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -872.356518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.356518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.379831 (E_RNA) where: Base-Base interactions energy: -608.613 where: short stacking energy: -271.423 Base-Backbone interact. energy: -0.539 local terms energy: -270.228304 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -59.138 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -80.724 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -864.659969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.659969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.432402 (E_RNA) where: Base-Base interactions energy: -600.692 where: short stacking energy: -268.654 Base-Backbone interact. energy: -0.503 local terms energy: -269.236832 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -80.583 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -842.109290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.109290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.854922 (E_RNA) where: Base-Base interactions energy: -584.174 where: short stacking energy: -248.403 Base-Backbone interact. energy: 0.669 local terms energy: -267.350473 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -83.136 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -804.801144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.801144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.977756 (E_RNA) where: Base-Base interactions energy: -556.836 where: short stacking energy: -229.383 Base-Backbone interact. energy: -0.522 local terms energy: -252.619964 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -750.166893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.166893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.076822 (E_RNA) where: Base-Base interactions energy: -505.617 where: short stacking energy: -215.134 Base-Backbone interact. energy: 0.724 local terms energy: -252.183847 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -71.409 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -720.379727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.379727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.541204 (E_RNA) where: Base-Base interactions energy: -494.556 where: short stacking energy: -202.705 Base-Backbone interact. energy: -0.144 local terms energy: -233.842085 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -69.750 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -721.947723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.947723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.142804 (E_RNA) where: Base-Base interactions energy: -485.912 where: short stacking energy: -199.908 Base-Backbone interact. energy: 1.796 local terms energy: -245.026873 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -634.523960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.523960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.724687 (E_RNA) where: Base-Base interactions energy: -428.280 where: short stacking energy: -189.295 Base-Backbone interact. energy: -0.741 local terms energy: -207.703686 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -602.461048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.461048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.003525 (E_RNA) where: Base-Base interactions energy: -403.196 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.906 local terms energy: -205.901302 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -905.452819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.452819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.408037 (E_RNA) where: Base-Base interactions energy: -631.999 where: short stacking energy: -262.777 Base-Backbone interact. energy: 0.019 local terms energy: -280.428427 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -82.485 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -880.088457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.088457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.785465 (E_RNA) where: Base-Base interactions energy: -628.406 where: short stacking energy: -276.216 Base-Backbone interact. energy: -0.575 local terms energy: -258.804208 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -77.670 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -852.357025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.357025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.630127 (E_RNA) where: Base-Base interactions energy: -594.035 where: short stacking energy: -251.209 Base-Backbone interact. energy: -0.151 local terms energy: -264.444664 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -82.728 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -805.515024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.515024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.919381 (E_RNA) where: Base-Base interactions energy: -565.192 where: short stacking energy: -236.350 Base-Backbone interact. energy: -0.418 local terms energy: -247.309345 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -819.148904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.148904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.590060 (E_RNA) where: Base-Base interactions energy: -584.309 where: short stacking energy: -239.590 Base-Backbone interact. energy: -1.581 local terms energy: -242.700722 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -75.939 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -765.735299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.735299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.285553 (E_RNA) where: Base-Base interactions energy: -515.127 where: short stacking energy: -228.638 Base-Backbone interact. energy: -0.700 local terms energy: -258.458531 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -74.638 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -715.491830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.491830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.398680 (E_RNA) where: Base-Base interactions energy: -491.470 where: short stacking energy: -215.760 Base-Backbone interact. energy: -0.110 local terms energy: -229.818282 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -64.005 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -711.539004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.539004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.600753 (E_RNA) where: Base-Base interactions energy: -494.464 where: short stacking energy: -211.420 Base-Backbone interact. energy: 0.657 local terms energy: -224.793864 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -65.696 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -654.145342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.145342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.309015 (E_RNA) where: Base-Base interactions energy: -439.941 where: short stacking energy: -186.364 Base-Backbone interact. energy: -0.142 local terms energy: -216.226774 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -61.631 Dist. restrs. and SS energy: 2.164 (S_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: 429 Temperature: 1.350000 Total energy: -547.616926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.530233 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -156.901 Base-Backbone interact. energy: 1.576 local terms energy: -183.989974 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -893.310248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.310248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.089547 (E_RNA) where: Base-Base interactions energy: -608.027 where: short stacking energy: -267.116 Base-Backbone interact. energy: -0.707 local terms energy: -291.356391 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -83.906 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -882.769000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.769000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.939710 (E_RNA) where: Base-Base interactions energy: -615.365 where: short stacking energy: -259.275 Base-Backbone interact. energy: -0.668 local terms energy: -272.907215 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -85.894 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -851.212672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.212672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.112516 (E_RNA) where: Base-Base interactions energy: -597.654 where: short stacking energy: -262.955 Base-Backbone interact. energy: -0.697 local terms energy: -260.762216 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -83.816 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -843.402893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.402893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.486780 (E_RNA) where: Base-Base interactions energy: -575.932 where: short stacking energy: -245.981 Base-Backbone interact. energy: -0.173 local terms energy: -274.381619 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -78.153 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -801.670089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.670089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.593398 (E_RNA) where: Base-Base interactions energy: -573.799 where: short stacking energy: -229.608 Base-Backbone interact. energy: -1.364 local terms energy: -234.430856 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -63.216 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -750.224986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.224986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.064319 (E_RNA) where: Base-Base interactions energy: -511.755 where: short stacking energy: -231.895 Base-Backbone interact. energy: -0.564 local terms energy: -246.745555 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -76.233 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -707.996320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.996320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.407582 (E_RNA) where: Base-Base interactions energy: -474.928 where: short stacking energy: -202.967 Base-Backbone interact. energy: -0.285 local terms energy: -237.194479 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -708.205379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.205379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.758889 (E_RNA) where: Base-Base interactions energy: -488.060 where: short stacking energy: -192.622 Base-Backbone interact. energy: -0.659 local terms energy: -228.040519 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 8.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -672.006801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.006801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.986133 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -194.557 Base-Backbone interact. energy: 1.044 local terms energy: -230.526386 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -570.496211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.496211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.557301 (E_RNA) where: Base-Base interactions energy: -382.452 where: short stacking energy: -156.735 Base-Backbone interact. energy: 0.863 local terms energy: -191.967696 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -882.140432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.140432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.531057 (E_RNA) where: Base-Base interactions energy: -607.376 where: short stacking energy: -260.822 Base-Backbone interact. energy: -0.787 local terms energy: -281.368615 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -80.909 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -854.270112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.270112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.628530 (E_RNA) where: Base-Base interactions energy: -605.806 where: short stacking energy: -257.721 Base-Backbone interact. energy: -0.956 local terms energy: -254.866522 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -76.957 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -874.785682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.785682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.127171 (E_RNA) where: Base-Base interactions energy: -626.506 where: short stacking energy: -266.377 Base-Backbone interact. energy: -0.045 local terms energy: -255.575874 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -82.815 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -835.361809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.361809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.920778 (E_RNA) where: Base-Base interactions energy: -582.999 where: short stacking energy: -262.288 Base-Backbone interact. energy: 1.555 local terms energy: -260.476747 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -78.082 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -811.835322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.835322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.159929 (E_RNA) where: Base-Base interactions energy: -567.506 where: short stacking energy: -251.286 Base-Backbone interact. energy: -0.643 local terms energy: -253.011075 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -77.059 Dist. restrs. and SS energy: 9.325 (S_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: 431 Temperature: 1.150000 Total energy: -731.486573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.486573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.519958 (E_RNA) where: Base-Base interactions energy: -511.855 where: short stacking energy: -208.869 Base-Backbone interact. energy: -0.098 local terms energy: -228.567459 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: 9.033 (S_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: 431 Temperature: 1.200000 Total energy: -739.617713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.617713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.416103 (E_RNA) where: Base-Base interactions energy: -511.762 where: short stacking energy: -209.099 Base-Backbone interact. energy: -1.115 local terms energy: -234.539739 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -72.824 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -693.148308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.148308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.258776 (E_RNA) where: Base-Base interactions energy: -492.856 where: short stacking energy: -196.087 Base-Backbone interact. energy: -0.364 local terms energy: -208.038294 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -648.956138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.956138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.900661 (E_RNA) where: Base-Base interactions energy: -463.424 where: short stacking energy: -188.214 Base-Backbone interact. energy: -0.765 local terms energy: -187.712049 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -616.902731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.902731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.319190 (E_RNA) where: Base-Base interactions energy: -410.094 where: short stacking energy: -169.334 Base-Backbone interact. energy: -1.998 local terms energy: -209.227189 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -884.354998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.354998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.393962 (E_RNA) where: Base-Base interactions energy: -600.986 where: short stacking energy: -259.888 Base-Backbone interact. energy: -0.282 local terms energy: -290.125840 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -83.950 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -864.043166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.043166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.365312 (E_RNA) where: Base-Base interactions energy: -607.801 where: short stacking energy: -262.401 Base-Backbone interact. energy: 1.179 local terms energy: -264.742800 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -78.750 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -867.394376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.394376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.371075 (E_RNA) where: Base-Base interactions energy: -601.057 where: short stacking energy: -260.544 Base-Backbone interact. energy: -1.665 local terms energy: -272.649612 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -61.410 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -80.662 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -854.241246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.241246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.860322 (E_RNA) where: Base-Base interactions energy: -599.589 where: short stacking energy: -258.091 Base-Backbone interact. energy: -0.838 local terms energy: -261.434027 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -81.911 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -773.339810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.339810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.848456 (E_RNA) where: Base-Base interactions energy: -522.956 where: short stacking energy: -218.942 Base-Backbone interact. energy: 0.794 local terms energy: -259.686721 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -71.433 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -794.803062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.803062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.283193 (E_RNA) where: Base-Base interactions energy: -543.299 where: short stacking energy: -239.795 Base-Backbone interact. energy: -0.114 local terms energy: -258.870049 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -740.350874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.350874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.974497 (E_RNA) where: Base-Base interactions energy: -507.598 where: short stacking energy: -218.621 Base-Backbone interact. energy: 1.203 local terms energy: -242.580038 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -72.262 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -681.064553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.064553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.242164 (E_RNA) where: Base-Base interactions energy: -486.785 where: short stacking energy: -202.398 Base-Backbone interact. energy: 3.389 local terms energy: -205.846109 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -67.682 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -666.189942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.189942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.887463 (E_RNA) where: Base-Base interactions energy: -468.630 where: short stacking energy: -207.798 Base-Backbone interact. energy: -0.911 local terms energy: -198.346531 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -677.737920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.737920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.463259 (E_RNA) where: Base-Base interactions energy: -461.570 where: short stacking energy: -178.896 Base-Backbone interact. energy: -0.234 local terms energy: -217.659397 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -61.163 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -907.683757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.683757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.595087 (E_RNA) where: Base-Base interactions energy: -627.838 where: short stacking energy: -274.043 Base-Backbone interact. energy: -1.352 local terms energy: -286.405529 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -47.288 tors. eta vs tors. theta energy: -82.894 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -876.446940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.446940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.455960 (E_RNA) where: Base-Base interactions energy: -623.283 where: short stacking energy: -259.927 Base-Backbone interact. energy: -0.182 local terms energy: -259.991005 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -79.461 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -852.007511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.007511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.111891 (E_RNA) where: Base-Base interactions energy: -596.882 where: short stacking energy: -251.687 Base-Backbone interact. energy: -1.140 local terms energy: -261.089095 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -81.267 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -771.240104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.240104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.819031 (E_RNA) where: Base-Base interactions energy: -532.229 where: short stacking energy: -222.692 Base-Backbone interact. energy: 0.394 local terms energy: -246.983771 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -71.726 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -815.685576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.685576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.088808 (E_RNA) where: Base-Base interactions energy: -575.259 where: short stacking energy: -243.675 Base-Backbone interact. energy: -1.157 local terms energy: -247.673051 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -814.418250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.418250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.888749 (E_RNA) where: Base-Base interactions energy: -567.134 where: short stacking energy: -234.317 Base-Backbone interact. energy: -0.324 local terms energy: -253.431328 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -65.587 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -729.731521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.731521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.237375 (E_RNA) where: Base-Base interactions energy: -503.125 where: short stacking energy: -218.489 Base-Backbone interact. energy: -0.536 local terms energy: -233.576463 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -72.096 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -691.742210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.742210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.354865 (E_RNA) where: Base-Base interactions energy: -471.864 where: short stacking energy: -205.781 Base-Backbone interact. energy: -1.182 local terms energy: -220.309562 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -57.579 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -665.544936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.544936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.424396 (E_RNA) where: Base-Base interactions energy: -459.787 where: short stacking energy: -203.504 Base-Backbone interact. energy: -0.292 local terms energy: -207.345705 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -55.885 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -643.103241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.103241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.657790 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -179.431 Base-Backbone interact. energy: -0.417 local terms energy: -212.644831 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -886.971639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.971639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.377167 (E_RNA) where: Base-Base interactions energy: -618.720 where: short stacking energy: -260.726 Base-Backbone interact. energy: -1.177 local terms energy: -274.480310 where: bonds (distance) C4'-P energy: -57.357 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -82.624 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -866.828159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.828159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.811739 (E_RNA) where: Base-Base interactions energy: -598.804 where: short stacking energy: -247.410 Base-Backbone interact. energy: -0.453 local terms energy: -275.555048 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -79.234 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -864.165412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.165412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.622987 (E_RNA) where: Base-Base interactions energy: -589.828 where: short stacking energy: -256.011 Base-Backbone interact. energy: -0.727 local terms energy: -280.068415 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -83.626 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -784.716629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.716629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.339512 (E_RNA) where: Base-Base interactions energy: -519.372 where: short stacking energy: -238.351 Base-Backbone interact. energy: -1.273 local terms energy: -272.694770 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -82.212 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -828.348203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.348203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.946878 (E_RNA) where: Base-Base interactions energy: -576.512 where: short stacking energy: -255.080 Base-Backbone interact. energy: -0.534 local terms energy: -257.900768 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -83.395 Dist. restrs. and SS energy: 6.599 (S_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: 434 Temperature: 1.150000 Total energy: -792.909383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.909383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.971838 (E_RNA) where: Base-Base interactions energy: -546.833 where: short stacking energy: -230.287 Base-Backbone interact. energy: -1.323 local terms energy: -252.816398 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -747.103746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.103746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.548157 (E_RNA) where: Base-Base interactions energy: -521.414 where: short stacking energy: -214.847 Base-Backbone interact. energy: -0.344 local terms energy: -231.789979 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -73.441 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -725.501322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.501322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.564203 (E_RNA) where: Base-Base interactions energy: -475.364 where: short stacking energy: -195.294 Base-Backbone interact. energy: -0.438 local terms energy: -251.761773 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -709.244127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.244127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.798113 (E_RNA) where: Base-Base interactions energy: -495.533 where: short stacking energy: -202.058 Base-Backbone interact. energy: 3.517 local terms energy: -218.782385 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -587.100721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.100721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.278033 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -179.432 Base-Backbone interact. energy: -0.281 local terms energy: -174.035065 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: 13.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -886.001038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.001038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.991874 (E_RNA) where: Base-Base interactions energy: -604.691 where: short stacking energy: -266.415 Base-Backbone interact. energy: -0.706 local terms energy: -287.595239 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -89.098 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -859.108959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.108959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.729244 (E_RNA) where: Base-Base interactions energy: -596.145 where: short stacking energy: -254.665 Base-Backbone interact. energy: -0.981 local terms energy: -270.603268 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -72.502 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -853.141068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.141068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.381185 (E_RNA) where: Base-Base interactions energy: -601.870 where: short stacking energy: -271.691 Base-Backbone interact. energy: -1.087 local terms energy: -256.423389 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -81.999 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -837.566288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.566288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.197597 (E_RNA) where: Base-Base interactions energy: -577.261 where: short stacking energy: -247.478 Base-Backbone interact. energy: -0.889 local terms energy: -267.047915 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -81.578 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -774.990999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.990999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.020333 (E_RNA) where: Base-Base interactions energy: -519.287 where: short stacking energy: -241.006 Base-Backbone interact. energy: -0.058 local terms energy: -262.675706 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -76.683 Dist. restrs. and SS energy: 7.029 (S_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: 435 Temperature: 1.150000 Total energy: -805.752116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.752116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.628154 (E_RNA) where: Base-Base interactions energy: -559.109 where: short stacking energy: -224.626 Base-Backbone interact. energy: -0.529 local terms energy: -255.989635 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -77.462 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -711.101128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.101128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.996116 (E_RNA) where: Base-Base interactions energy: -490.404 where: short stacking energy: -199.140 Base-Backbone interact. energy: 0.740 local terms energy: -227.332474 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -740.198142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.198142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.501558 (E_RNA) where: Base-Base interactions energy: -532.720 where: short stacking energy: -239.177 Base-Backbone interact. energy: 0.294 local terms energy: -208.075635 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -69.279 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -677.184531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.184531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.482514 (E_RNA) where: Base-Base interactions energy: -450.215 where: short stacking energy: -196.542 Base-Backbone interact. energy: -1.315 local terms energy: -229.952700 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -65.674 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -606.191094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.191094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.555033 (E_RNA) where: Base-Base interactions energy: -407.706 where: short stacking energy: -185.039 Base-Backbone interact. energy: -0.421 local terms energy: -205.428487 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -883.484076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.484076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.576916 (E_RNA) where: Base-Base interactions energy: -605.315 where: short stacking energy: -266.961 Base-Backbone interact. energy: -0.571 local terms energy: -283.691108 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: 6.093 (S_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: 436 Temperature: 0.950000 Total energy: -858.979444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.979444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.764286 (E_RNA) where: Base-Base interactions energy: -596.221 where: short stacking energy: -260.678 Base-Backbone interact. energy: -0.005 local terms energy: -270.538691 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -85.215 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -859.643567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.643567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.588019 (E_RNA) where: Base-Base interactions energy: -600.010 where: short stacking energy: -252.325 Base-Backbone interact. energy: -0.697 local terms energy: -262.880996 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -81.023 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -852.079948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.079948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.199161 (E_RNA) where: Base-Base interactions energy: -582.120 where: short stacking energy: -258.525 Base-Backbone interact. energy: -0.190 local terms energy: -276.889963 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -818.327192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.327192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.849252 (E_RNA) where: Base-Base interactions energy: -564.860 where: short stacking energy: -247.762 Base-Backbone interact. energy: 1.417 local terms energy: -262.406291 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -71.722 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -752.582232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.582232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.912705 (E_RNA) where: Base-Base interactions energy: -516.296 where: short stacking energy: -209.019 Base-Backbone interact. energy: -0.256 local terms energy: -242.360259 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -66.522 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -755.252985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.252985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.779440 (E_RNA) where: Base-Base interactions energy: -526.367 where: short stacking energy: -233.321 Base-Backbone interact. energy: -0.659 local terms energy: -229.753502 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -71.308 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -695.843974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.843974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.815396 (E_RNA) where: Base-Base interactions energy: -479.768 where: short stacking energy: -198.862 Base-Backbone interact. energy: 1.530 local terms energy: -219.577760 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -690.069629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.069629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.527402 (E_RNA) where: Base-Base interactions energy: -461.333 where: short stacking energy: -196.690 Base-Backbone interact. energy: -0.402 local terms energy: -232.792616 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -59.619 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -636.875207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.875207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.140063 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -179.205 Base-Backbone interact. energy: 0.826 local terms energy: -214.403931 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -886.922251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.922251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.042251 (E_RNA) where: Base-Base interactions energy: -612.946 where: short stacking energy: -261.893 Base-Backbone interact. energy: -0.637 local terms energy: -281.459051 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -80.798 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -876.775784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.775784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.814873 (E_RNA) where: Base-Base interactions energy: -600.989 where: short stacking energy: -264.753 Base-Backbone interact. energy: -0.714 local terms energy: -280.111710 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -90.399 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -845.747072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.747072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.572423 (E_RNA) where: Base-Base interactions energy: -577.991 where: short stacking energy: -246.658 Base-Backbone interact. energy: -1.162 local terms energy: -275.419394 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -74.257 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -851.049687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.049687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.652692 (E_RNA) where: Base-Base interactions energy: -590.508 where: short stacking energy: -258.449 Base-Backbone interact. energy: -0.108 local terms energy: -268.036880 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -78.489 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -816.909881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.909881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.956788 (E_RNA) where: Base-Base interactions energy: -587.317 where: short stacking energy: -243.200 Base-Backbone interact. energy: 0.438 local terms energy: -237.077617 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -79.895 Dist. restrs. and SS energy: 7.047 (S_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: 437 Temperature: 1.150000 Total energy: -770.259527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.259527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.458219 (E_RNA) where: Base-Base interactions energy: -548.974 where: short stacking energy: -230.232 Base-Backbone interact. energy: -0.071 local terms energy: -223.412283 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -741.278060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.278060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.908574 (E_RNA) where: Base-Base interactions energy: -505.853 where: short stacking energy: -224.967 Base-Backbone interact. energy: 0.167 local terms energy: -244.222912 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -68.945 Dist. restrs. and SS energy: 8.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -676.139377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.139377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.418681 (E_RNA) where: Base-Base interactions energy: -446.654 where: short stacking energy: -186.104 Base-Backbone interact. energy: -0.850 local terms energy: -230.914858 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -57.274 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -684.720691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.720691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.287049 (E_RNA) where: Base-Base interactions energy: -467.801 where: short stacking energy: -197.312 Base-Backbone interact. energy: 0.091 local terms energy: -219.577415 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -55.208 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -608.736827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.736827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.297634 (E_RNA) where: Base-Base interactions energy: -422.629 where: short stacking energy: -183.758 Base-Backbone interact. energy: -1.191 local terms energy: -189.477217 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -893.144163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.144163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.595425 (E_RNA) where: Base-Base interactions energy: -617.608 where: short stacking energy: -274.903 Base-Backbone interact. energy: -0.568 local terms energy: -279.419378 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -91.135 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -870.488250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.488250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.734284 (E_RNA) where: Base-Base interactions energy: -599.976 where: short stacking energy: -253.987 Base-Backbone interact. energy: -0.473 local terms energy: -276.285776 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -80.581 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -894.151467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.151467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.916072 (E_RNA) where: Base-Base interactions energy: -612.563 where: short stacking energy: -272.407 Base-Backbone interact. energy: -0.065 local terms energy: -288.288504 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -89.719 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -847.352354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.352354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.840741 (E_RNA) where: Base-Base interactions energy: -585.623 where: short stacking energy: -254.558 Base-Backbone interact. energy: -1.627 local terms energy: -268.591359 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -82.462 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -825.087365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.087365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.253342 (E_RNA) where: Base-Base interactions energy: -563.679 where: short stacking energy: -247.635 Base-Backbone interact. energy: -0.804 local terms energy: -269.770222 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -82.035 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -773.809576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.809576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.754577 (E_RNA) where: Base-Base interactions energy: -527.455 where: short stacking energy: -231.826 Base-Backbone interact. energy: -0.602 local terms energy: -246.697240 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -73.440 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -747.871005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.871005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.121512 (E_RNA) where: Base-Base interactions energy: -512.338 where: short stacking energy: -211.620 Base-Backbone interact. energy: 3.206 local terms energy: -246.989648 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -69.520 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -676.179190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.179190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.429796 (E_RNA) where: Base-Base interactions energy: -469.245 where: short stacking energy: -200.091 Base-Backbone interact. energy: -0.311 local terms energy: -208.873576 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -61.809 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -646.691289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.691289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.167464 (E_RNA) where: Base-Base interactions energy: -449.918 where: short stacking energy: -190.665 Base-Backbone interact. energy: 1.061 local terms energy: -199.310766 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -618.348581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.348581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.185536 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -178.481 Base-Backbone interact. energy: -0.291 local terms energy: -208.663043 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -894.174239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.174239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.658710 (E_RNA) where: Base-Base interactions energy: -629.142 where: short stacking energy: -277.130 Base-Backbone interact. energy: -0.058 local terms energy: -271.458607 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -84.540 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -870.578894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.578894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.584419 (E_RNA) where: Base-Base interactions energy: -599.905 where: short stacking energy: -257.645 Base-Backbone interact. energy: -1.288 local terms energy: -277.391163 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -81.256 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -855.936932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.936932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.726380 (E_RNA) where: Base-Base interactions energy: -596.798 where: short stacking energy: -272.149 Base-Backbone interact. energy: -0.919 local terms energy: -265.009244 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -85.320 Dist. restrs. and SS energy: 6.789 (S_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: 439 Temperature: 1.050000 Total energy: -859.099191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.099191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.598186 (E_RNA) where: Base-Base interactions energy: -600.318 where: short stacking energy: -270.496 Base-Backbone interact. energy: -0.123 local terms energy: -267.157651 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -80.235 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -822.351382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.351382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.335446 (E_RNA) where: Base-Base interactions energy: -579.003 where: short stacking energy: -254.628 Base-Backbone interact. energy: -0.574 local terms energy: -251.757916 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -85.343 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -789.215777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.215777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.301331 (E_RNA) where: Base-Base interactions energy: -545.135 where: short stacking energy: -233.071 Base-Backbone interact. energy: -1.147 local terms energy: -246.019552 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -75.477 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -725.316795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.316795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.812561 (E_RNA) where: Base-Base interactions energy: -494.304 where: short stacking energy: -211.526 Base-Backbone interact. energy: 0.726 local terms energy: -239.234445 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -71.683 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -714.705271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.705271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.927718 (E_RNA) where: Base-Base interactions energy: -492.583 where: short stacking energy: -213.982 Base-Backbone interact. energy: -1.340 local terms energy: -222.005137 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -62.962 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -662.020150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.020150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.258363 (E_RNA) where: Base-Base interactions energy: -467.480 where: short stacking energy: -193.454 Base-Backbone interact. energy: 0.993 local terms energy: -199.771438 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -64.854 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -644.199994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.199994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.400287 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -199.726 Base-Backbone interact. energy: -0.255 local terms energy: -209.541620 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 5.200 (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: 440 Temperature: 0.900000 Total energy: -914.818068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.818068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.197248 (E_RNA) where: Base-Base interactions energy: -638.527 where: short stacking energy: -269.150 Base-Backbone interact. energy: -0.311 local terms energy: -282.359891 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -83.679 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -896.267547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.267547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.989818 (E_RNA) where: Base-Base interactions energy: -614.491 where: short stacking energy: -266.588 Base-Backbone interact. energy: -0.770 local terms energy: -288.728561 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -86.517 Dist. restrs. and SS energy: 7.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -871.834792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.834792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.554172 (E_RNA) where: Base-Base interactions energy: -616.718 where: short stacking energy: -246.592 Base-Backbone interact. energy: -0.378 local terms energy: -262.458655 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -78.030 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -833.541222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.541222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.234623 (E_RNA) where: Base-Base interactions energy: -580.687 where: short stacking energy: -255.596 Base-Backbone interact. energy: 0.448 local terms energy: -260.995388 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -80.574 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -823.810677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.810677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.376002 (E_RNA) where: Base-Base interactions energy: -585.932 where: short stacking energy: -233.321 Base-Backbone interact. energy: -0.923 local terms energy: -243.520518 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -783.705671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.705671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.107350 (E_RNA) where: Base-Base interactions energy: -519.432 where: short stacking energy: -216.963 Base-Backbone interact. energy: -0.962 local terms energy: -264.713491 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -66.138 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -722.297495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.297495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.277707 (E_RNA) where: Base-Base interactions energy: -491.998 where: short stacking energy: -197.366 Base-Backbone interact. energy: 3.372 local terms energy: -239.652215 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -64.351 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -681.961624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.961624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.988428 (E_RNA) where: Base-Base interactions energy: -469.197 where: short stacking energy: -195.954 Base-Backbone interact. energy: -1.103 local terms energy: -216.688874 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -671.334149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.334149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.687781 (E_RNA) where: Base-Base interactions energy: -459.531 where: short stacking energy: -196.819 Base-Backbone interact. energy: -0.986 local terms energy: -213.170836 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -623.050110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.050110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.566441 (E_RNA) where: Base-Base interactions energy: -404.436 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.349 local terms energy: -222.781633 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -898.631643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.631643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.426985 (E_RNA) where: Base-Base interactions energy: -625.381 where: short stacking energy: -262.589 Base-Backbone interact. energy: 2.568 local terms energy: -282.613579 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -85.924 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -888.816969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.816969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.287921 (E_RNA) where: Base-Base interactions energy: -618.332 where: short stacking energy: -281.708 Base-Backbone interact. energy: -0.101 local terms energy: -278.854258 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -83.104 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -864.091487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.091487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.636276 (E_RNA) where: Base-Base interactions energy: -596.869 where: short stacking energy: -256.737 Base-Backbone interact. energy: 0.625 local terms energy: -274.391769 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -82.039 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -818.446664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.446664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.116753 (E_RNA) where: Base-Base interactions energy: -572.805 where: short stacking energy: -229.899 Base-Backbone interact. energy: 0.153 local terms energy: -253.464856 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -73.281 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -819.449195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.449195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.142820 (E_RNA) where: Base-Base interactions energy: -592.818 where: short stacking energy: -262.112 Base-Backbone interact. energy: 0.470 local terms energy: -233.794815 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -72.338 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -789.640841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.640841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.403835 (E_RNA) where: Base-Base interactions energy: -538.010 where: short stacking energy: -229.681 Base-Backbone interact. energy: -0.175 local terms energy: -253.219032 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -72.578 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -712.825308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.825308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.844001 (E_RNA) where: Base-Base interactions energy: -493.371 where: short stacking energy: -214.184 Base-Backbone interact. energy: -0.377 local terms energy: -225.096315 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -685.705784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.705784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.509240 (E_RNA) where: Base-Base interactions energy: -462.129 where: short stacking energy: -198.956 Base-Backbone interact. energy: 0.191 local terms energy: -228.571407 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -57.978 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -663.767525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.767525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.381170 (E_RNA) where: Base-Base interactions energy: -454.838 where: short stacking energy: -177.991 Base-Backbone interact. energy: -0.662 local terms energy: -211.880824 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -594.600391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.600391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711941 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -173.917 Base-Backbone interact. energy: 0.098 local terms energy: -202.909393 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -905.618853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.618853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.097241 (E_RNA) where: Base-Base interactions energy: -627.360 where: short stacking energy: -264.699 Base-Backbone interact. energy: -1.825 local terms energy: -282.912576 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -89.130 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -878.889995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.889995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.232719 (E_RNA) where: Base-Base interactions energy: -614.684 where: short stacking energy: -251.192 Base-Backbone interact. energy: -1.278 local terms energy: -270.270664 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -54.176 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -76.023 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -862.579660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.579660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.804122 (E_RNA) where: Base-Base interactions energy: -595.980 where: short stacking energy: -266.909 Base-Backbone interact. energy: -1.248 local terms energy: -273.576184 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -86.616 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -815.804529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.804529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.880769 (E_RNA) where: Base-Base interactions energy: -588.307 where: short stacking energy: -242.213 Base-Backbone interact. energy: -0.195 local terms energy: -234.379173 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -79.279 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -805.523678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.523678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.850180 (E_RNA) where: Base-Base interactions energy: -563.109 where: short stacking energy: -243.591 Base-Backbone interact. energy: -0.907 local terms energy: -247.834866 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -66.437 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -774.917270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.917270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.245105 (E_RNA) where: Base-Base interactions energy: -524.762 where: short stacking energy: -224.957 Base-Backbone interact. energy: -0.180 local terms energy: -251.302955 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -77.119 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -732.500422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.500422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.939913 (E_RNA) where: Base-Base interactions energy: -518.141 where: short stacking energy: -215.605 Base-Backbone interact. energy: -0.131 local terms energy: -221.668266 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -63.648 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -716.944119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.944119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.501963 (E_RNA) where: Base-Base interactions energy: -485.872 where: short stacking energy: -213.423 Base-Backbone interact. energy: -0.101 local terms energy: -238.529140 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -640.499485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.499485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.238949 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -189.427 Base-Backbone interact. energy: -0.479 local terms energy: -213.240801 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -633.639870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.639870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.413803 (E_RNA) where: Base-Base interactions energy: -438.425 where: short stacking energy: -185.196 Base-Backbone interact. energy: 1.713 local terms energy: -203.701992 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -882.325106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.325106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.685832 (E_RNA) where: Base-Base interactions energy: -617.683 where: short stacking energy: -267.733 Base-Backbone interact. energy: -0.360 local terms energy: -272.642433 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -83.258 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -893.449310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.449310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.333537 (E_RNA) where: Base-Base interactions energy: -615.059 where: short stacking energy: -258.786 Base-Backbone interact. energy: -0.631 local terms energy: -284.643781 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -81.396 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -855.330048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.330048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.105040 (E_RNA) where: Base-Base interactions energy: -598.986 where: short stacking energy: -256.432 Base-Backbone interact. energy: -0.454 local terms energy: -263.664755 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -80.221 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -825.562431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.562431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.017572 (E_RNA) where: Base-Base interactions energy: -575.523 where: short stacking energy: -237.625 Base-Backbone interact. energy: -1.125 local terms energy: -256.369558 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -76.515 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -807.379942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.379942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.863936 (E_RNA) where: Base-Base interactions energy: -571.545 where: short stacking energy: -238.251 Base-Backbone interact. energy: -0.395 local terms energy: -242.923971 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -778.142311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.142311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.085435 (E_RNA) where: Base-Base interactions energy: -526.291 where: short stacking energy: -226.771 Base-Backbone interact. energy: -0.340 local terms energy: -252.454946 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -74.902 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -732.866015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.866015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.488044 (E_RNA) where: Base-Base interactions energy: -494.671 where: short stacking energy: -216.536 Base-Backbone interact. energy: -0.728 local terms energy: -245.089596 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -70.962 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -674.006748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.006748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.430929 (E_RNA) where: Base-Base interactions energy: -462.243 where: short stacking energy: -185.679 Base-Backbone interact. energy: 2.590 local terms energy: -220.778299 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -53.846 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -646.047412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.047412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.353189 (E_RNA) where: Base-Base interactions energy: -447.698 where: short stacking energy: -201.062 Base-Backbone interact. energy: -0.091 local terms energy: -199.564062 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -605.746120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.746120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.999112 (E_RNA) where: Base-Base interactions energy: -415.155 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.418 local terms energy: -194.425561 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -910.399482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.399482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.171418 (E_RNA) where: Base-Base interactions energy: -630.527 where: short stacking energy: -276.829 Base-Backbone interact. energy: -0.273 local terms energy: -287.371194 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -85.531 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -877.589681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.589681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.584492 (E_RNA) where: Base-Base interactions energy: -603.489 where: short stacking energy: -252.531 Base-Backbone interact. energy: -1.560 local terms energy: -279.535419 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -82.738 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -851.621029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.621029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.150977 (E_RNA) where: Base-Base interactions energy: -589.826 where: short stacking energy: -248.246 Base-Backbone interact. energy: -0.089 local terms energy: -268.236017 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -826.118819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.118819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.887611 (E_RNA) where: Base-Base interactions energy: -568.320 where: short stacking energy: -229.487 Base-Backbone interact. energy: -0.939 local terms energy: -263.629164 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -72.790 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -794.752566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.752566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.915481 (E_RNA) where: Base-Base interactions energy: -553.973 where: short stacking energy: -221.287 Base-Backbone interact. energy: -0.371 local terms energy: -246.571352 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -800.393705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.393705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.807840 (E_RNA) where: Base-Base interactions energy: -541.956 where: short stacking energy: -254.175 Base-Backbone interact. energy: -0.748 local terms energy: -259.103259 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -84.182 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -702.782847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.782847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.026533 (E_RNA) where: Base-Base interactions energy: -478.986 where: short stacking energy: -206.851 Base-Backbone interact. energy: -0.309 local terms energy: -233.731061 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -67.582 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -719.075289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.075289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.380446 (E_RNA) where: Base-Base interactions energy: -493.446 where: short stacking energy: -203.842 Base-Backbone interact. energy: -0.576 local terms energy: -233.358111 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -64.614 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -659.411055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.411055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.018356 (E_RNA) where: Base-Base interactions energy: -446.251 where: short stacking energy: -187.841 Base-Backbone interact. energy: -0.717 local terms energy: -215.050488 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -59.363 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -641.842235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.842235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.601790 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.880 local terms energy: -215.884350 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -914.080891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.080891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.881071 (E_RNA) where: Base-Base interactions energy: -634.775 where: short stacking energy: -273.985 Base-Backbone interact. energy: -0.135 local terms energy: -286.971078 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -84.577 Dist. restrs. and SS energy: 7.800 (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: 445 Temperature: 0.950000 Total energy: -866.602229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.602229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.553776 (E_RNA) where: Base-Base interactions energy: -614.706 where: short stacking energy: -268.729 Base-Backbone interact. energy: -0.719 local terms energy: -259.128455 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -83.754 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -840.994552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.994552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.410057 (E_RNA) where: Base-Base interactions energy: -589.368 where: short stacking energy: -238.969 Base-Backbone interact. energy: -0.408 local terms energy: -257.633336 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -813.512825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.512825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.008494 (E_RNA) where: Base-Base interactions energy: -561.406 where: short stacking energy: -233.760 Base-Backbone interact. energy: 0.259 local terms energy: -258.861548 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -61.711 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -72.565 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -827.241140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.241140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.103188 (E_RNA) where: Base-Base interactions energy: -576.273 where: short stacking energy: -249.080 Base-Backbone interact. energy: -0.415 local terms energy: -257.415272 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -82.875 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -804.342611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.342611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.779382 (E_RNA) where: Base-Base interactions energy: -541.266 where: short stacking energy: -240.466 Base-Backbone interact. energy: 0.504 local terms energy: -265.017422 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -78.727 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -716.799662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.799662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.308791 (E_RNA) where: Base-Base interactions energy: -485.872 where: short stacking energy: -214.744 Base-Backbone interact. energy: -0.187 local terms energy: -238.250024 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -709.811980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.811980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.346985 (E_RNA) where: Base-Base interactions energy: -486.299 where: short stacking energy: -213.366 Base-Backbone interact. energy: -0.335 local terms energy: -227.713534 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -663.286825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.286825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.386519 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -183.067 Base-Backbone interact. energy: 0.145 local terms energy: -225.358121 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -637.948483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.948483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.773398 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -195.106 Base-Backbone interact. energy: -0.245 local terms energy: -209.324990 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -900.938564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.938564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.782978 (E_RNA) where: Base-Base interactions energy: -628.998 where: short stacking energy: -260.104 Base-Backbone interact. energy: -0.920 local terms energy: -277.865509 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -80.896 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -854.296430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.296430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.921031 (E_RNA) where: Base-Base interactions energy: -588.217 where: short stacking energy: -257.575 Base-Backbone interact. energy: -0.461 local terms energy: -272.243173 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -76.829 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -844.128232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.128232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.029474 (E_RNA) where: Base-Base interactions energy: -577.347 where: short stacking energy: -253.438 Base-Backbone interact. energy: 2.868 local terms energy: -275.550565 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -79.562 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -840.573570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.573570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.663764 (E_RNA) where: Base-Base interactions energy: -586.877 where: short stacking energy: -250.791 Base-Backbone interact. energy: -0.428 local terms energy: -260.358676 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -84.581 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -826.917881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.917881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.395544 (E_RNA) where: Base-Base interactions energy: -572.154 where: short stacking energy: -246.880 Base-Backbone interact. energy: 0.604 local terms energy: -262.845520 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -86.845 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -776.983631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.983631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.956576 (E_RNA) where: Base-Base interactions energy: -523.029 where: short stacking energy: -235.142 Base-Backbone interact. energy: -0.342 local terms energy: -255.585503 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -706.610073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.610073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.039357 (E_RNA) where: Base-Base interactions energy: -481.132 where: short stacking energy: -207.853 Base-Backbone interact. energy: -0.580 local terms energy: -230.327674 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -70.990 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -714.721946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.721946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.685577 (E_RNA) where: Base-Base interactions energy: -485.098 where: short stacking energy: -202.171 Base-Backbone interact. energy: -1.456 local terms energy: -236.132167 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -696.803875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.803875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.679515 (E_RNA) where: Base-Base interactions energy: -484.808 where: short stacking energy: -202.087 Base-Backbone interact. energy: 2.314 local terms energy: -219.184723 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -63.867 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -649.610425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.610425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.918941 (E_RNA) where: Base-Base interactions energy: -451.321 where: short stacking energy: -185.055 Base-Backbone interact. energy: 0.885 local terms energy: -202.482805 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -916.495422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.495422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.602734 (E_RNA) where: Base-Base interactions energy: -630.995 where: short stacking energy: -267.200 Base-Backbone interact. energy: -1.151 local terms energy: -291.456650 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -84.567 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -862.419330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.419330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.197254 (E_RNA) where: Base-Base interactions energy: -593.707 where: short stacking energy: -246.818 Base-Backbone interact. energy: -0.794 local terms energy: -275.696480 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -77.492 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -833.959037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.959037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.229812 (E_RNA) where: Base-Base interactions energy: -585.709 where: short stacking energy: -249.477 Base-Backbone interact. energy: 1.948 local terms energy: -258.469474 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -79.767 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -841.987300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.987300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.686170 (E_RNA) where: Base-Base interactions energy: -598.335 where: short stacking energy: -249.886 Base-Backbone interact. energy: -0.122 local terms energy: -251.229397 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -77.896 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -819.293993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.293993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.932529 (E_RNA) where: Base-Base interactions energy: -578.216 where: short stacking energy: -250.311 Base-Backbone interact. energy: -0.507 local terms energy: -249.209939 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -73.801 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -769.172615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.172615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.033194 (E_RNA) where: Base-Base interactions energy: -535.874 where: short stacking energy: -232.091 Base-Backbone interact. energy: -0.720 local terms energy: -235.439806 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -66.273 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -741.741534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.741534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.579810 (E_RNA) where: Base-Base interactions energy: -499.795 where: short stacking energy: -212.664 Base-Backbone interact. energy: 0.349 local terms energy: -247.133862 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -705.065276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.065276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.585668 (E_RNA) where: Base-Base interactions energy: -498.231 where: short stacking energy: -203.872 Base-Backbone interact. energy: -0.912 local terms energy: -211.442384 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -661.439369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.439369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.075236 (E_RNA) where: Base-Base interactions energy: -447.971 where: short stacking energy: -182.807 Base-Backbone interact. energy: -0.020 local terms energy: -219.084296 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -638.976261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.976261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.247180 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -194.329 Base-Backbone interact. energy: -0.787 local terms energy: -200.101644 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -913.634115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.634115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.182225 (E_RNA) where: Base-Base interactions energy: -637.778 where: short stacking energy: -274.244 Base-Backbone interact. energy: -0.441 local terms energy: -282.963192 where: bonds (distance) C4'-P energy: -59.859 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -78.703 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -878.508587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.508587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.460535 (E_RNA) where: Base-Base interactions energy: -618.176 where: short stacking energy: -251.901 Base-Backbone interact. energy: -2.481 local terms energy: -264.803233 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -75.857 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -853.783734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.783734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.732470 (E_RNA) where: Base-Base interactions energy: -601.526 where: short stacking energy: -251.743 Base-Backbone interact. energy: -0.880 local terms energy: -258.326532 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -77.829 Dist. restrs. and SS energy: 6.949 (S_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: 448 Temperature: 1.050000 Total energy: -829.115191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.115191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.967039 (E_RNA) where: Base-Base interactions energy: -571.694 where: short stacking energy: -248.232 Base-Backbone interact. energy: 0.149 local terms energy: -264.421662 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -78.906 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -810.521306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.521306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.659317 (E_RNA) where: Base-Base interactions energy: -555.998 where: short stacking energy: -246.322 Base-Backbone interact. energy: -0.423 local terms energy: -261.239253 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -77.506 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -769.094749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.094749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.646409 (E_RNA) where: Base-Base interactions energy: -535.560 where: short stacking energy: -227.946 Base-Backbone interact. energy: -0.100 local terms energy: -236.986223 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -726.496143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.496143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.872658 (E_RNA) where: Base-Base interactions energy: -501.718 where: short stacking energy: -211.111 Base-Backbone interact. energy: 4.717 local terms energy: -235.872063 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -64.728 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -709.030278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.030278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.830139 (E_RNA) where: Base-Base interactions energy: -484.214 where: short stacking energy: -199.182 Base-Backbone interact. energy: -0.270 local terms energy: -232.346886 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -58.923 Dist. restrs. and SS energy: 7.800 (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: 448 Temperature: 1.300000 Total energy: -633.716081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.716081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.439174 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -191.793 Base-Backbone interact. energy: -0.503 local terms energy: -204.690828 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -626.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.723470 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -175.299 Base-Backbone interact. energy: -0.029 local terms energy: -209.198007 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -921.898090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.898090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.986395 (E_RNA) where: Base-Base interactions energy: -654.377 where: short stacking energy: -266.730 Base-Backbone interact. energy: -0.288 local terms energy: -275.321131 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -80.058 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -882.730855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.730855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.735348 (E_RNA) where: Base-Base interactions energy: -616.098 where: short stacking energy: -251.128 Base-Backbone interact. energy: 0.447 local terms energy: -274.084097 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -82.078 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -842.140888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.140888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.166884 (E_RNA) where: Base-Base interactions energy: -585.808 where: short stacking energy: -233.746 Base-Backbone interact. energy: -0.501 local terms energy: -264.856979 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -78.234 Dist. restrs. and SS energy: 9.026 (S_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: 449 Temperature: 1.050000 Total energy: -830.738205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.738205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.021190 (E_RNA) where: Base-Base interactions energy: -578.150 where: short stacking energy: -245.535 Base-Backbone interact. energy: -0.065 local terms energy: -260.806428 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: 8.283 (S_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: 449 Temperature: 1.100000 Total energy: -820.255092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.255092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.716830 (E_RNA) where: Base-Base interactions energy: -554.839 where: short stacking energy: -237.032 Base-Backbone interact. energy: -0.670 local terms energy: -272.207804 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -77.803 Dist. restrs. and SS energy: 7.462 (S_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: -768.564816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.564816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.753320 (E_RNA) where: Base-Base interactions energy: -542.975 where: short stacking energy: -232.295 Base-Backbone interact. energy: -0.189 local terms energy: -232.588626 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -76.069 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -710.449302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.449302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.063795 (E_RNA) where: Base-Base interactions energy: -471.277 where: short stacking energy: -199.332 Base-Backbone interact. energy: -1.462 local terms energy: -241.324637 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -714.237740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.237740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.151816 (E_RNA) where: Base-Base interactions energy: -499.283 where: short stacking energy: -212.529 Base-Backbone interact. energy: 1.212 local terms energy: -224.081212 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -64.111 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -622.830267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.830267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.433449 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -171.087 Base-Backbone interact. energy: 1.011 local terms energy: -210.052746 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -643.693383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.693383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.730608 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -196.019 Base-Backbone interact. energy: -0.500 local terms energy: -214.416914 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -898.951282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.951282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.618782 (E_RNA) where: Base-Base interactions energy: -644.660 where: short stacking energy: -274.906 Base-Backbone interact. energy: -0.326 local terms energy: -262.632683 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -85.198 Dist. restrs. and SS energy: 8.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -892.693502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.693502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.297046 (E_RNA) where: Base-Base interactions energy: -625.130 where: short stacking energy: -261.758 Base-Backbone interact. energy: -0.282 local terms energy: -274.884752 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -79.974 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -853.163618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.163618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.062732 (E_RNA) where: Base-Base interactions energy: -594.436 where: short stacking energy: -259.220 Base-Backbone interact. energy: -0.473 local terms energy: -266.154078 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -84.158 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -828.631985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.631985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.721327 (E_RNA) where: Base-Base interactions energy: -593.416 where: short stacking energy: -244.676 Base-Backbone interact. energy: -0.253 local terms energy: -244.052046 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: 9.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -835.450584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.450584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.380103 (E_RNA) where: Base-Base interactions energy: -578.486 where: short stacking energy: -252.511 Base-Backbone interact. energy: -0.337 local terms energy: -264.556534 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -86.770 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -746.926412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.926412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.739681 (E_RNA) where: Base-Base interactions energy: -533.956 where: short stacking energy: -210.109 Base-Backbone interact. energy: -0.362 local terms energy: -220.421419 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -65.757 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -754.663721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.663721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.775630 (E_RNA) where: Base-Base interactions energy: -511.265 where: short stacking energy: -227.005 Base-Backbone interact. energy: 1.051 local terms energy: -253.561798 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -72.905 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -699.914564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.914564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.753896 (E_RNA) where: Base-Base interactions energy: -478.008 where: short stacking energy: -192.444 Base-Backbone interact. energy: 0.061 local terms energy: -227.806989 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -640.014789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.014789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.317446 (E_RNA) where: Base-Base interactions energy: -449.952 where: short stacking energy: -199.441 Base-Backbone interact. energy: -0.332 local terms energy: -197.032823 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -644.889449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.889449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.055206 (E_RNA) where: Base-Base interactions energy: -450.392 where: short stacking energy: -181.028 Base-Backbone interact. energy: -0.796 local terms energy: -198.867275 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -903.194550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.194550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.700043 (E_RNA) where: Base-Base interactions energy: -624.972 where: short stacking energy: -261.676 Base-Backbone interact. energy: -0.298 local terms energy: -285.429854 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -86.669 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -888.709839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.709839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.968004 (E_RNA) where: Base-Base interactions energy: -609.829 where: short stacking energy: -244.302 Base-Backbone interact. energy: -1.365 local terms energy: -285.774847 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -82.334 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -878.194874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.194874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.167637 (E_RNA) where: Base-Base interactions energy: -599.051 where: short stacking energy: -255.727 Base-Backbone interact. energy: -0.631 local terms energy: -286.485750 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -77.255 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -845.018752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.018752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.485015 (E_RNA) where: Base-Base interactions energy: -588.077 where: short stacking energy: -252.144 Base-Backbone interact. energy: 0.471 local terms energy: -264.879264 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -82.201 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -820.449675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.449675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.159442 (E_RNA) where: Base-Base interactions energy: -565.616 where: short stacking energy: -246.122 Base-Backbone interact. energy: -0.240 local terms energy: -261.303510 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -77.631 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -743.935367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.935367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.755064 (E_RNA) where: Base-Base interactions energy: -510.834 where: short stacking energy: -216.841 Base-Backbone interact. energy: -0.156 local terms energy: -241.765130 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -65.248 Dist. restrs. and SS energy: 8.820 (S_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: 451 Temperature: 1.200000 Total energy: -749.192150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.192150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.014791 (E_RNA) where: Base-Base interactions energy: -519.878 where: short stacking energy: -226.715 Base-Backbone interact. energy: -0.107 local terms energy: -236.030530 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -70.095 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -771.228890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.228890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.996046 (E_RNA) where: Base-Base interactions energy: -535.313 where: short stacking energy: -222.249 Base-Backbone interact. energy: 0.935 local terms energy: -241.618099 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -610.030308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.030308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.343751 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.488 local terms energy: -211.017492 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -608.487745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.487745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.784701 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -180.020 Base-Backbone interact. energy: -0.382 local terms energy: -184.352571 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -913.646517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.646517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.766492 (E_RNA) where: Base-Base interactions energy: -634.267 where: short stacking energy: -259.116 Base-Backbone interact. energy: -0.872 local terms energy: -285.626993 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -87.596 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -894.722898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.722898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.359011 (E_RNA) where: Base-Base interactions energy: -623.723 where: short stacking energy: -272.068 Base-Backbone interact. energy: -0.197 local terms energy: -278.438866 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -81.507 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -855.258046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.258046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.945799 (E_RNA) where: Base-Base interactions energy: -584.979 where: short stacking energy: -254.032 Base-Backbone interact. energy: -0.669 local terms energy: -277.297210 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -84.076 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -836.161658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.161658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.228681 (E_RNA) where: Base-Base interactions energy: -595.148 where: short stacking energy: -249.148 Base-Backbone interact. energy: 0.430 local terms energy: -249.511485 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -80.107 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -830.555139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.555139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.796584 (E_RNA) where: Base-Base interactions energy: -569.264 where: short stacking energy: -246.899 Base-Backbone interact. energy: -0.421 local terms energy: -269.112195 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -77.615 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -754.887090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.887090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.954948 (E_RNA) where: Base-Base interactions energy: -503.555 where: short stacking energy: -216.973 Base-Backbone interact. energy: -0.361 local terms energy: -258.038119 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -70.377 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -779.502575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.502575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.015095 (E_RNA) where: Base-Base interactions energy: -533.572 where: short stacking energy: -228.202 Base-Backbone interact. energy: 0.685 local terms energy: -254.127852 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -71.015 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -705.666528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.666528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.681520 (E_RNA) where: Base-Base interactions energy: -476.633 where: short stacking energy: -198.541 Base-Backbone interact. energy: 0.909 local terms energy: -236.957813 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -644.995768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.995768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.373131 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -199.459 Base-Backbone interact. energy: -0.262 local terms energy: -206.633217 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -63.606 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -625.281203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.281203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.446863 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -180.889 Base-Backbone interact. energy: 0.357 local terms energy: -221.835485 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -58.003 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -923.484783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.484783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.538065 (E_RNA) where: Base-Base interactions energy: -639.382 where: short stacking energy: -280.892 Base-Backbone interact. energy: -1.022 local terms energy: -289.134798 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -86.484 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -899.920338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.920338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.656303 (E_RNA) where: Base-Base interactions energy: -629.845 where: short stacking energy: -265.537 Base-Backbone interact. energy: -0.376 local terms energy: -276.435074 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -86.409 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -857.003577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.003577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.656013 (E_RNA) where: Base-Base interactions energy: -589.425 where: short stacking energy: -249.796 Base-Backbone interact. energy: -0.076 local terms energy: -274.155596 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -76.643 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -841.088948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.088948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.016774 (E_RNA) where: Base-Base interactions energy: -574.744 where: short stacking energy: -249.393 Base-Backbone interact. energy: -0.421 local terms energy: -272.852041 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -83.262 Dist. restrs. and SS energy: 6.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -825.196571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.196571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.802625 (E_RNA) where: Base-Base interactions energy: -574.839 where: short stacking energy: -255.904 Base-Backbone interact. energy: -1.069 local terms energy: -256.894569 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -80.947 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -778.315660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.315660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.200819 (E_RNA) where: Base-Base interactions energy: -528.691 where: short stacking energy: -232.001 Base-Backbone interact. energy: 0.927 local terms energy: -257.437214 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -70.318 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -701.732361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.732361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.784724 (E_RNA) where: Base-Base interactions energy: -493.986 where: short stacking energy: -193.657 Base-Backbone interact. energy: -1.890 local terms energy: -214.909416 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -63.054 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -683.517539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.517539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.817559 (E_RNA) where: Base-Base interactions energy: -476.480 where: short stacking energy: -201.340 Base-Backbone interact. energy: -0.204 local terms energy: -209.133230 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -669.331636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.331636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.703947 (E_RNA) where: Base-Base interactions energy: -460.753 where: short stacking energy: -189.342 Base-Backbone interact. energy: -0.190 local terms energy: -215.760492 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -647.666166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.666166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.448417 (E_RNA) where: Base-Base interactions energy: -449.078 where: short stacking energy: -180.021 Base-Backbone interact. energy: -0.089 local terms energy: -201.280952 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -908.517189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.517189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.184963 (E_RNA) where: Base-Base interactions energy: -636.374 where: short stacking energy: -257.627 Base-Backbone interact. energy: 1.429 local terms energy: -281.239764 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -84.376 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -879.171117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.171117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.998917 (E_RNA) where: Base-Base interactions energy: -599.685 where: short stacking energy: -272.314 Base-Backbone interact. energy: -0.757 local terms energy: -285.556950 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -88.924 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -876.570082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.570082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.837263 (E_RNA) where: Base-Base interactions energy: -602.914 where: short stacking energy: -255.455 Base-Backbone interact. energy: -0.152 local terms energy: -280.771222 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -81.187 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -844.723575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.723575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.472152 (E_RNA) where: Base-Base interactions energy: -582.903 where: short stacking energy: -253.234 Base-Backbone interact. energy: 0.332 local terms energy: -269.901328 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -80.831 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -814.038254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.038254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.258526 (E_RNA) where: Base-Base interactions energy: -583.626 where: short stacking energy: -259.964 Base-Backbone interact. energy: -0.293 local terms energy: -238.339917 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -80.066 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -769.361712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.361712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.114446 (E_RNA) where: Base-Base interactions energy: -519.767 where: short stacking energy: -229.776 Base-Backbone interact. energy: -1.101 local terms energy: -257.245678 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -69.282 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -721.002421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.002421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.470092 (E_RNA) where: Base-Base interactions energy: -484.511 where: short stacking energy: -200.833 Base-Backbone interact. energy: -0.229 local terms energy: -238.730512 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -69.948 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -700.249214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.249214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.152085 (E_RNA) where: Base-Base interactions energy: -478.810 where: short stacking energy: -202.468 Base-Backbone interact. energy: -0.335 local terms energy: -230.007683 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -640.032064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.032064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.809791 (E_RNA) where: Base-Base interactions energy: -440.993 where: short stacking energy: -195.113 Base-Backbone interact. energy: -0.806 local terms energy: -204.010358 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -631.853063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.853063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.009771 (E_RNA) where: Base-Base interactions energy: -442.583 where: short stacking energy: -185.397 Base-Backbone interact. energy: 0.144 local terms energy: -193.571440 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -919.080644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.080644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.070952 (E_RNA) where: Base-Base interactions energy: -648.731 where: short stacking energy: -264.797 Base-Backbone interact. energy: -0.722 local terms energy: -277.617500 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -82.256 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -879.365288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.365288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.146465 (E_RNA) where: Base-Base interactions energy: -616.885 where: short stacking energy: -265.921 Base-Backbone interact. energy: -0.556 local terms energy: -269.705429 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -81.352 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -876.761375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.761375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.491400 (E_RNA) where: Base-Base interactions energy: -604.268 where: short stacking energy: -271.611 Base-Backbone interact. energy: -0.023 local terms energy: -280.200027 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -86.579 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -844.248351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.248351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.600735 (E_RNA) where: Base-Base interactions energy: -593.942 where: short stacking energy: -244.218 Base-Backbone interact. energy: -0.547 local terms energy: -258.111767 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -78.880 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -823.863328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.863328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.529162 (E_RNA) where: Base-Base interactions energy: -585.435 where: short stacking energy: -254.150 Base-Backbone interact. energy: -0.209 local terms energy: -242.885531 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -74.931 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -787.669132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.669132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.886596 (E_RNA) where: Base-Base interactions energy: -540.961 where: short stacking energy: -226.178 Base-Backbone interact. energy: -0.219 local terms energy: -253.706777 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -721.638418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.638418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.017733 (E_RNA) where: Base-Base interactions energy: -479.725 where: short stacking energy: -205.823 Base-Backbone interact. energy: -2.026 local terms energy: -241.267122 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -686.484745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.484745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.014132 (E_RNA) where: Base-Base interactions energy: -465.197 where: short stacking energy: -197.946 Base-Backbone interact. energy: -0.195 local terms energy: -229.622064 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -66.741 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -674.976274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.976274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.934252 (E_RNA) where: Base-Base interactions energy: -462.816 where: short stacking energy: -211.790 Base-Backbone interact. energy: 0.601 local terms energy: -220.718775 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -625.158816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.158816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.247200 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -183.819 Base-Backbone interact. energy: 1.164 local terms energy: -216.646222 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -923.006965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.006965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.712101 (E_RNA) where: Base-Base interactions energy: -656.900 where: short stacking energy: -275.836 Base-Backbone interact. energy: -0.844 local terms energy: -272.967891 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -79.051 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -874.291772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.291772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.006317 (E_RNA) where: Base-Base interactions energy: -622.144 where: short stacking energy: -267.604 Base-Backbone interact. energy: -0.559 local terms energy: -259.302882 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -85.264 Dist. restrs. and SS energy: 7.715 (S_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: -848.745283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.745283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.607141 (E_RNA) where: Base-Base interactions energy: -588.713 where: short stacking energy: -260.729 Base-Backbone interact. energy: -0.744 local terms energy: -267.149946 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -79.533 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -840.728735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.728735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.661846 (E_RNA) where: Base-Base interactions energy: -578.665 where: short stacking energy: -236.350 Base-Backbone interact. energy: -0.851 local terms energy: -270.145213 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -80.584 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -809.103047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.103047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.522645 (E_RNA) where: Base-Base interactions energy: -566.047 where: short stacking energy: -241.308 Base-Backbone interact. energy: -0.887 local terms energy: -248.588125 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -73.962 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -790.635414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.635414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.800151 (E_RNA) where: Base-Base interactions energy: -553.551 where: short stacking energy: -240.946 Base-Backbone interact. energy: -0.180 local terms energy: -245.069614 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -78.169 Dist. restrs. and SS energy: 8.165 (S_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: 456 Temperature: 1.200000 Total energy: -728.813993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.813993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.893165 (E_RNA) where: Base-Base interactions energy: -493.698 where: short stacking energy: -220.260 Base-Backbone interact. energy: -0.105 local terms energy: -242.089508 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -65.399 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -688.968838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.968838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.586705 (E_RNA) where: Base-Base interactions energy: -498.175 where: short stacking energy: -199.683 Base-Backbone interact. energy: -0.944 local terms energy: -196.467630 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -642.210301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.210301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.521236 (E_RNA) where: Base-Base interactions energy: -447.921 where: short stacking energy: -188.519 Base-Backbone interact. energy: 0.067 local terms energy: -199.667063 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -55.441 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -645.582093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.582093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.722117 (E_RNA) where: Base-Base interactions energy: -456.822 where: short stacking energy: -185.812 Base-Backbone interact. energy: 1.871 local terms energy: -197.770694 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -907.606056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.606056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.072491 (E_RNA) where: Base-Base interactions energy: -643.483 where: short stacking energy: -260.775 Base-Backbone interact. energy: -0.132 local terms energy: -272.457626 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -78.312 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -881.130290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.130290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.882035 (E_RNA) where: Base-Base interactions energy: -604.276 where: short stacking energy: -251.416 Base-Backbone interact. energy: -0.561 local terms energy: -284.044942 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -58.686 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -82.990 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -860.016683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.016683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.851821 (E_RNA) where: Base-Base interactions energy: -586.632 where: short stacking energy: -248.428 Base-Backbone interact. energy: -0.699 local terms energy: -279.520421 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -82.565 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. 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: -832.702168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.702168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.203510 (E_RNA) where: Base-Base interactions energy: -571.120 where: short stacking energy: -241.170 Base-Backbone interact. energy: 0.684 local terms energy: -269.768191 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -81.362 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -799.677937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.677937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.670327 (E_RNA) where: Base-Base interactions energy: -546.984 where: short stacking energy: -224.190 Base-Backbone interact. energy: -1.517 local terms energy: -260.169161 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -810.561797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.561797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.336769 (E_RNA) where: Base-Base interactions energy: -560.319 where: short stacking energy: -238.224 Base-Backbone interact. energy: -0.376 local terms energy: -257.641872 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -74.995 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -734.250537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.250537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.817405 (E_RNA) where: Base-Base interactions energy: -493.534 where: short stacking energy: -211.675 Base-Backbone interact. energy: 0.722 local terms energy: -249.005613 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -61.524 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -652.407637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.407637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.993545 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -194.341 Base-Backbone interact. energy: -0.303 local terms energy: -217.531748 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -58.546 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -676.430528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.430528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.500196 (E_RNA) where: Base-Base interactions energy: -466.088 where: short stacking energy: -196.496 Base-Backbone interact. energy: -1.139 local terms energy: -213.273415 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -643.641487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.641487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.698963 (E_RNA) where: Base-Base interactions energy: -448.717 where: short stacking energy: -188.888 Base-Backbone interact. energy: 1.969 local terms energy: -203.951269 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -57.167 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -890.621748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.621748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.001922 (E_RNA) where: Base-Base interactions energy: -611.116 where: short stacking energy: -270.164 Base-Backbone interact. energy: 0.858 local terms energy: -287.744415 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -84.934 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -913.473784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.473784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.522127 (E_RNA) where: Base-Base interactions energy: -628.660 where: short stacking energy: -257.478 Base-Backbone interact. energy: -1.269 local terms energy: -291.592889 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -83.136 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -882.997706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.997706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.545429 (E_RNA) where: Base-Base interactions energy: -607.303 where: short stacking energy: -263.342 Base-Backbone interact. energy: -0.485 local terms energy: -282.757206 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -83.887 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -836.006135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.006135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.071472 (E_RNA) where: Base-Base interactions energy: -569.525 where: short stacking energy: -250.023 Base-Backbone interact. energy: -0.136 local terms energy: -273.410718 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -83.922 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -819.731290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.731290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.713709 (E_RNA) where: Base-Base interactions energy: -577.045 where: short stacking energy: -238.992 Base-Backbone interact. energy: -1.183 local terms energy: -249.485973 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -80.135 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -796.302296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.302296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.433447 (E_RNA) where: Base-Base interactions energy: -564.004 where: short stacking energy: -234.501 Base-Backbone interact. energy: -0.421 local terms energy: -240.008962 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -74.797 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -727.197107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.197107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.166789 (E_RNA) where: Base-Base interactions energy: -493.858 where: short stacking energy: -217.951 Base-Backbone interact. energy: -1.454 local terms energy: -240.854893 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -691.467787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.467787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.170126 (E_RNA) where: Base-Base interactions energy: -466.488 where: short stacking energy: -196.961 Base-Backbone interact. energy: -0.694 local terms energy: -225.988275 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -63.548 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -653.629203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.629203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.140412 (E_RNA) where: Base-Base interactions energy: -450.741 where: short stacking energy: -189.677 Base-Backbone interact. energy: -0.414 local terms energy: -207.985165 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -56.198 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -600.770295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.770295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910575 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.561 local terms energy: -200.147767 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -895.368173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.368173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.180632 (E_RNA) where: Base-Base interactions energy: -610.348 where: short stacking energy: -270.033 Base-Backbone interact. energy: -0.701 local terms energy: -290.132190 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -87.477 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -903.579955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.579955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.704399 (E_RNA) where: Base-Base interactions energy: -636.560 where: short stacking energy: -275.010 Base-Backbone interact. energy: -0.693 local terms energy: -274.451422 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -79.110 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -872.468351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.468351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.526198 (E_RNA) where: Base-Base interactions energy: -605.088 where: short stacking energy: -259.617 Base-Backbone interact. energy: 0.136 local terms energy: -274.574164 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -85.857 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -825.374950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.374950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.893293 (E_RNA) where: Base-Base interactions energy: -584.503 where: short stacking energy: -250.839 Base-Backbone interact. energy: -0.183 local terms energy: -248.207817 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -75.486 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -823.660469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.660469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.632172 (E_RNA) where: Base-Base interactions energy: -574.057 where: short stacking energy: -228.592 Base-Backbone interact. energy: -0.500 local terms energy: -256.074971 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -73.543 Dist. restrs. and SS energy: 6.972 (S_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: 459 Temperature: 1.150000 Total energy: -754.295435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.295435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.744577 (E_RNA) where: Base-Base interactions energy: -533.150 where: short stacking energy: -219.871 Base-Backbone interact. energy: 2.149 local terms energy: -231.744450 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -741.793557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.793557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.899703 (E_RNA) where: Base-Base interactions energy: -499.946 where: short stacking energy: -221.522 Base-Backbone interact. energy: 0.006 local terms energy: -249.959894 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -73.105 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -686.505707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.505707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.995402 (E_RNA) where: Base-Base interactions energy: -465.650 where: short stacking energy: -192.499 Base-Backbone interact. energy: -0.983 local terms energy: -225.362851 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -684.506491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.506491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.175863 (E_RNA) where: Base-Base interactions energy: -470.513 where: short stacking energy: -207.604 Base-Backbone interact. energy: -0.680 local terms energy: -215.983349 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -607.457201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.177420 (E_RNA) where: Base-Base interactions energy: -436.361 where: short stacking energy: -170.381 Base-Backbone interact. energy: 2.180 local terms energy: -178.996114 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -898.933274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.933274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.206658 (E_RNA) where: Base-Base interactions energy: -617.870 where: short stacking energy: -278.118 Base-Backbone interact. energy: -0.654 local terms energy: -286.682553 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -88.265 Dist. restrs. and SS energy: 6.273 (S_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: 460 Temperature: 0.950000 Total energy: -897.303919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.303919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.645048 (E_RNA) where: Base-Base interactions energy: -619.531 where: short stacking energy: -253.168 Base-Backbone interact. energy: 3.222 local terms energy: -289.335752 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -80.099 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -854.417548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.417548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.636855 (E_RNA) where: Base-Base interactions energy: -581.063 where: short stacking energy: -249.508 Base-Backbone interact. energy: -0.048 local terms energy: -277.525989 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -831.461483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.461483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.364854 (E_RNA) where: Base-Base interactions energy: -583.374 where: short stacking energy: -263.562 Base-Backbone interact. energy: -0.850 local terms energy: -255.140981 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -78.582 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -831.733088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.733088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.694397 (E_RNA) where: Base-Base interactions energy: -586.683 where: short stacking energy: -240.249 Base-Backbone interact. energy: -0.105 local terms energy: -252.906096 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 7.961 (S_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: 460 Temperature: 1.150000 Total energy: -761.436107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.436107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.568532 (E_RNA) where: Base-Base interactions energy: -535.435 where: short stacking energy: -205.386 Base-Backbone interact. energy: 0.565 local terms energy: -234.698304 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: 8.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -733.991911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.991911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.497231 (E_RNA) where: Base-Base interactions energy: -501.109 where: short stacking energy: -209.861 Base-Backbone interact. energy: -0.604 local terms energy: -238.783656 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -65.885 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -679.215557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.215557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.044721 (E_RNA) where: Base-Base interactions energy: -489.478 where: short stacking energy: -194.103 Base-Backbone interact. energy: 1.474 local terms energy: -196.041246 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -639.758199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.758199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.654443 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -183.321 Base-Backbone interact. energy: -0.139 local terms energy: -221.065711 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -65.168 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -588.806411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.806411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.427217 (E_RNA) where: Base-Base interactions energy: -410.342 where: short stacking energy: -175.549 Base-Backbone interact. energy: 2.751 local terms energy: -188.836296 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -896.740978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.740978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.955439 (E_RNA) where: Base-Base interactions energy: -626.715 where: short stacking energy: -265.784 Base-Backbone interact. energy: 0.819 local terms energy: -278.059191 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -83.461 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -888.073392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.073392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.744712 (E_RNA) where: Base-Base interactions energy: -629.531 where: short stacking energy: -263.655 Base-Backbone interact. energy: -0.148 local terms energy: -265.065783 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -76.566 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -861.096055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.096055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.332263 (E_RNA) where: Base-Base interactions energy: -584.850 where: short stacking energy: -245.049 Base-Backbone interact. energy: -1.148 local terms energy: -283.334101 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -78.758 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -831.771434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.771434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.158028 (E_RNA) where: Base-Base interactions energy: -579.076 where: short stacking energy: -261.226 Base-Backbone interact. energy: -0.662 local terms energy: -259.419866 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -83.961 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -814.275948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.275948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.161837 (E_RNA) where: Base-Base interactions energy: -574.753 where: short stacking energy: -234.147 Base-Backbone interact. energy: 3.794 local terms energy: -250.203131 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -73.339 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -783.119208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.119208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.056501 (E_RNA) where: Base-Base interactions energy: -548.813 where: short stacking energy: -227.192 Base-Backbone interact. energy: -0.105 local terms energy: -243.138520 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -74.257 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -707.654228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.654228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.337324 (E_RNA) where: Base-Base interactions energy: -499.105 where: short stacking energy: -209.383 Base-Backbone interact. energy: 2.708 local terms energy: -218.940621 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -698.269224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.269224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.678353 (E_RNA) where: Base-Base interactions energy: -479.100 where: short stacking energy: -201.208 Base-Backbone interact. energy: -0.305 local terms energy: -226.273403 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -684.984144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.984144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.684707 (E_RNA) where: Base-Base interactions energy: -454.456 where: short stacking energy: -197.214 Base-Backbone interact. energy: -1.513 local terms energy: -230.714953 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -61.816 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -567.340890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.340890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.853198 (E_RNA) where: Base-Base interactions energy: -385.416 where: short stacking energy: -161.415 Base-Backbone interact. energy: 4.155 local terms energy: -198.591662 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 12.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -895.755406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.755406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.850627 (E_RNA) where: Base-Base interactions energy: -621.630 where: short stacking energy: -261.768 Base-Backbone interact. energy: -0.151 local terms energy: -282.069347 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -83.575 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -896.578243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.578243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.033302 (E_RNA) where: Base-Base interactions energy: -623.857 where: short stacking energy: -277.644 Base-Backbone interact. energy: -0.101 local terms energy: -280.074877 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -84.656 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -874.237880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.237880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.378739 (E_RNA) where: Base-Base interactions energy: -603.177 where: short stacking energy: -260.207 Base-Backbone interact. energy: -0.491 local terms energy: -276.710467 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -79.762 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -833.455891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.455891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.094044 (E_RNA) where: Base-Base interactions energy: -577.840 where: short stacking energy: -252.007 Base-Backbone interact. energy: 0.074 local terms energy: -263.327519 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -77.157 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -821.741163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.741163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.659199 (E_RNA) where: Base-Base interactions energy: -584.591 where: short stacking energy: -246.170 Base-Backbone interact. energy: -0.395 local terms energy: -242.673395 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -806.605860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.605860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.459187 (E_RNA) where: Base-Base interactions energy: -550.954 where: short stacking energy: -242.548 Base-Backbone interact. energy: -0.095 local terms energy: -262.410950 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -76.243 Dist. restrs. and SS energy: 6.853 (S_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: 462 Temperature: 1.200000 Total energy: -749.142901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.142901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.505747 (E_RNA) where: Base-Base interactions energy: -530.528 where: short stacking energy: -226.187 Base-Backbone interact. energy: 0.026 local terms energy: -227.004374 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: 8.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -667.995993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.995993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.498912 (E_RNA) where: Base-Base interactions energy: -457.887 where: short stacking energy: -190.765 Base-Backbone interact. energy: 0.428 local terms energy: -215.039606 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -690.142162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.142162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.581815 (E_RNA) where: Base-Base interactions energy: -465.115 where: short stacking energy: -205.845 Base-Backbone interact. energy: -0.994 local terms energy: -226.472440 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -612.295196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.295196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.552477 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -173.897 Base-Backbone interact. energy: -1.667 local terms energy: -200.861911 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -894.854827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.854827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.493892 (E_RNA) where: Base-Base interactions energy: -618.898 where: short stacking energy: -274.766 Base-Backbone interact. energy: -0.338 local terms energy: -284.258009 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -82.627 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -880.981089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.981089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.017361 (E_RNA) where: Base-Base interactions energy: -610.341 where: short stacking energy: -258.904 Base-Backbone interact. energy: -0.987 local terms energy: -276.689997 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -83.850 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -871.797502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.797502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.245294 (E_RNA) where: Base-Base interactions energy: -609.928 where: short stacking energy: -272.040 Base-Backbone interact. energy: -0.755 local terms energy: -268.562575 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -83.198 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -831.658084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.658084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.688419 (E_RNA) where: Base-Base interactions energy: -585.839 where: short stacking energy: -250.618 Base-Backbone interact. energy: -0.196 local terms energy: -253.653448 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -810.773918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.773918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.613547 (E_RNA) where: Base-Base interactions energy: -567.316 where: short stacking energy: -246.077 Base-Backbone interact. energy: -0.461 local terms energy: -248.836342 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -74.668 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -789.110120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.110120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.681418 (E_RNA) where: Base-Base interactions energy: -549.220 where: short stacking energy: -242.718 Base-Backbone interact. energy: -0.101 local terms energy: -247.360169 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -747.199789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.199789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.850571 (E_RNA) where: Base-Base interactions energy: -521.029 where: short stacking energy: -222.178 Base-Backbone interact. energy: -0.262 local terms energy: -234.559937 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -59.717 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -709.401898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.401898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.596651 (E_RNA) where: Base-Base interactions energy: -479.796 where: short stacking energy: -204.256 Base-Backbone interact. energy: -0.303 local terms energy: -230.498047 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -635.891548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.891548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.848290 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -178.416 Base-Backbone interact. energy: -0.688 local terms energy: -213.066634 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -633.479689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.479689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.888089 (E_RNA) where: Base-Base interactions energy: -443.637 where: short stacking energy: -188.672 Base-Backbone interact. energy: 3.060 local terms energy: -198.311695 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -904.529729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.529729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.903724 (E_RNA) where: Base-Base interactions energy: -624.420 where: short stacking energy: -271.112 Base-Backbone interact. energy: -0.080 local terms energy: -287.403914 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -84.203 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -892.841729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.841729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.459336 (E_RNA) where: Base-Base interactions energy: -628.560 where: short stacking energy: -279.740 Base-Backbone interact. energy: -0.356 local terms energy: -271.543222 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -84.010 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -851.726181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.726181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.697988 (E_RNA) where: Base-Base interactions energy: -589.064 where: short stacking energy: -261.858 Base-Backbone interact. energy: -0.007 local terms energy: -270.626241 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -84.367 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -846.849381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.849381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.466067 (E_RNA) where: Base-Base interactions energy: -586.598 where: short stacking energy: -257.601 Base-Backbone interact. energy: -1.166 local terms energy: -266.701716 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -84.046 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -822.840406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.840406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.937632 (E_RNA) where: Base-Base interactions energy: -568.402 where: short stacking energy: -254.466 Base-Backbone interact. energy: -0.314 local terms energy: -262.221070 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -75.066 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -801.795475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.795475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.720950 (E_RNA) where: Base-Base interactions energy: -557.765 where: short stacking energy: -240.596 Base-Backbone interact. energy: 0.713 local terms energy: -252.668998 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -76.811 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -753.573927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.573927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.593623 (E_RNA) where: Base-Base interactions energy: -522.553 where: short stacking energy: -221.122 Base-Backbone interact. energy: -1.481 local terms energy: -236.559175 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -71.354 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -693.815949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.815949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.215470 (E_RNA) where: Base-Base interactions energy: -494.966 where: short stacking energy: -218.079 Base-Backbone interact. energy: -0.161 local terms energy: -204.088394 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -633.271719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.271719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.760783 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -185.143 Base-Backbone interact. energy: -0.280 local terms energy: -209.449451 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -632.434457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.434457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.861083 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -182.748 Base-Backbone interact. energy: -1.071 local terms energy: -198.757162 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -893.858483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.858483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.680781 (E_RNA) where: Base-Base interactions energy: -612.992 where: short stacking energy: -254.650 Base-Backbone interact. energy: -0.219 local terms energy: -286.469095 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -78.252 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -880.335162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.335162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.752411 (E_RNA) where: Base-Base interactions energy: -619.310 where: short stacking energy: -269.474 Base-Backbone interact. energy: -0.268 local terms energy: -268.174391 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -78.997 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -853.292510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.292510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.391025 (E_RNA) where: Base-Base interactions energy: -590.694 where: short stacking energy: -263.964 Base-Backbone interact. energy: -0.845 local terms energy: -268.851780 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -87.138 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -824.079659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.079659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.806781 (E_RNA) where: Base-Base interactions energy: -568.185 where: short stacking energy: -261.479 Base-Backbone interact. energy: 1.545 local terms energy: -266.166475 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -76.294 Dist. restrs. and SS energy: 8.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -828.563383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.563383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.303003 (E_RNA) where: Base-Base interactions energy: -569.496 where: short stacking energy: -248.378 Base-Backbone interact. energy: 0.730 local terms energy: -267.536697 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -78.732 Dist. restrs. and SS energy: 7.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -749.943464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.943464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.566189 (E_RNA) where: Base-Base interactions energy: -515.453 where: short stacking energy: -224.689 Base-Backbone interact. energy: 1.586 local terms energy: -241.699533 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -60.139 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -779.614412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.614412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.927466 (E_RNA) where: Base-Base interactions energy: -544.023 where: short stacking energy: -224.942 Base-Backbone interact. energy: -0.132 local terms energy: -242.772326 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -77.257 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -728.922002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.922002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.694639 (E_RNA) where: Base-Base interactions energy: -492.033 where: short stacking energy: -205.138 Base-Backbone interact. energy: -0.478 local terms energy: -238.184127 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -74.387 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -717.054240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.054240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.135233 (E_RNA) where: Base-Base interactions energy: -472.309 where: short stacking energy: -200.416 Base-Backbone interact. energy: -0.472 local terms energy: -246.354777 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -65.105 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -643.624787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.624787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.467334 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -189.396 Base-Backbone interact. energy: 1.146 local terms energy: -217.782770 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -901.151851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.151851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.644126 (E_RNA) where: Base-Base interactions energy: -621.338 where: short stacking energy: -267.141 Base-Backbone interact. energy: -0.205 local terms energy: -287.101343 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -83.038 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -873.542445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.542445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.342606 (E_RNA) where: Base-Base interactions energy: -608.745 where: short stacking energy: -261.776 Base-Backbone interact. energy: -1.674 local terms energy: -270.923616 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -82.198 Dist. restrs. and SS energy: 7.800 (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: 466 Temperature: 1.000000 Total energy: -840.385182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.385182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.736404 (E_RNA) where: Base-Base interactions energy: -587.111 where: short stacking energy: -247.207 Base-Backbone interact. energy: -0.589 local terms energy: -260.036096 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -76.046 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -843.437385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.437385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.535037 (E_RNA) where: Base-Base interactions energy: -595.187 where: short stacking energy: -256.161 Base-Backbone interact. energy: -0.443 local terms energy: -255.905450 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -85.180 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -819.155231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.155231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.409937 (E_RNA) where: Base-Base interactions energy: -571.620 where: short stacking energy: -237.714 Base-Backbone interact. energy: -0.045 local terms energy: -253.745371 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -75.420 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -739.936685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.936685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.852438 (E_RNA) where: Base-Base interactions energy: -498.778 where: short stacking energy: -210.078 Base-Backbone interact. energy: -0.237 local terms energy: -248.836789 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -71.807 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -773.934987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.934987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.325795 (E_RNA) where: Base-Base interactions energy: -551.614 where: short stacking energy: -226.856 Base-Backbone interact. energy: -0.300 local terms energy: -231.411779 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -705.838373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.838373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.203820 (E_RNA) where: Base-Base interactions energy: -466.557 where: short stacking energy: -202.877 Base-Backbone interact. energy: -0.427 local terms energy: -242.220239 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -675.227111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.227111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.486534 (E_RNA) where: Base-Base interactions energy: -454.656 where: short stacking energy: -197.170 Base-Backbone interact. energy: 0.631 local terms energy: -224.461728 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: 3.259 (S_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: 466 Temperature: 1.350000 Total energy: -659.674515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.674515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.963724 (E_RNA) where: Base-Base interactions energy: -462.256 where: short stacking energy: -184.588 Base-Backbone interact. energy: -0.367 local terms energy: -206.340893 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -893.030809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.030809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.730250 (E_RNA) where: Base-Base interactions energy: -629.269 where: short stacking energy: -278.378 Base-Backbone interact. energy: -0.067 local terms energy: -271.394042 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -82.266 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -857.309884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.309884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.760157 (E_RNA) where: Base-Base interactions energy: -595.530 where: short stacking energy: -256.074 Base-Backbone interact. energy: -0.012 local terms energy: -269.217868 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -78.911 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -846.074061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.074061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.776957 (E_RNA) where: Base-Base interactions energy: -581.087 where: short stacking energy: -264.561 Base-Backbone interact. energy: -0.132 local terms energy: -271.557733 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -78.250 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -850.188607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.188607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.715366 (E_RNA) where: Base-Base interactions energy: -600.743 where: short stacking energy: -261.297 Base-Backbone interact. energy: -1.171 local terms energy: -255.801599 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -76.839 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -812.894741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.894741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.572045 (E_RNA) where: Base-Base interactions energy: -566.430 where: short stacking energy: -244.521 Base-Backbone interact. energy: -0.183 local terms energy: -252.958608 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -82.349 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -790.585549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.585549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.150072 (E_RNA) where: Base-Base interactions energy: -556.816 where: short stacking energy: -239.045 Base-Backbone interact. energy: -0.324 local terms energy: -239.009827 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -741.739560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.739560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.990573 (E_RNA) where: Base-Base interactions energy: -510.265 where: short stacking energy: -223.614 Base-Backbone interact. energy: 0.251 local terms energy: -239.976505 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -681.664951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.664951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.105976 (E_RNA) where: Base-Base interactions energy: -453.322 where: short stacking energy: -187.937 Base-Backbone interact. energy: 0.060 local terms energy: -229.844482 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -655.336197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.336197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.312239 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -176.557 Base-Backbone interact. energy: 0.396 local terms energy: -237.533063 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -658.041498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.041498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.232360 (E_RNA) where: Base-Base interactions energy: -458.508 where: short stacking energy: -182.199 Base-Backbone interact. energy: -0.374 local terms energy: -208.350349 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -892.716742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.716742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.913275 (E_RNA) where: Base-Base interactions energy: -638.909 where: short stacking energy: -270.052 Base-Backbone interact. energy: -0.389 local terms energy: -261.615342 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -77.022 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -874.557666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.557666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.957649 (E_RNA) where: Base-Base interactions energy: -602.604 where: short stacking energy: -256.513 Base-Backbone interact. energy: -0.355 local terms energy: -277.998179 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -77.352 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -849.494379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.494379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.712446 (E_RNA) where: Base-Base interactions energy: -585.638 where: short stacking energy: -252.390 Base-Backbone interact. energy: -0.679 local terms energy: -270.394903 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -81.462 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -862.116809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.116809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.950380 (E_RNA) where: Base-Base interactions energy: -609.364 where: short stacking energy: -255.245 Base-Backbone interact. energy: -0.607 local terms energy: -257.978983 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -61.559 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -79.355 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. 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: -825.405524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.405524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.018435 (E_RNA) where: Base-Base interactions energy: -583.785 where: short stacking energy: -248.404 Base-Backbone interact. energy: -0.741 local terms energy: -247.493071 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -85.291 Dist. restrs. and SS energy: 6.613 (S_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: -791.972627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.972627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.869697 (E_RNA) where: Base-Base interactions energy: -547.221 where: short stacking energy: -242.537 Base-Backbone interact. energy: -0.241 local terms energy: -253.408041 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -82.015 Dist. restrs. and SS energy: 8.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -734.358165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.358165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.045660 (E_RNA) where: Base-Base interactions energy: -500.033 where: short stacking energy: -221.535 Base-Backbone interact. energy: -0.354 local terms energy: -241.658070 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -69.063 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -679.292017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.292017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.159912 (E_RNA) where: Base-Base interactions energy: -470.829 where: short stacking energy: -192.209 Base-Backbone interact. energy: 0.051 local terms energy: -212.381851 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -646.650187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.650187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.155606 (E_RNA) where: Base-Base interactions energy: -468.168 where: short stacking energy: -201.516 Base-Backbone interact. energy: 3.187 local terms energy: -192.174315 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 10.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -638.621137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.621137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.712305 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -183.015 Base-Backbone interact. energy: 0.802 local terms energy: -205.933496 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -900.246344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.246344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.717077 (E_RNA) where: Base-Base interactions energy: -619.478 where: short stacking energy: -280.539 Base-Backbone interact. energy: -0.706 local terms energy: -286.533442 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -87.724 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -878.299601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.299601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.328787 (E_RNA) where: Base-Base interactions energy: -612.808 where: short stacking energy: -268.852 Base-Backbone interact. energy: -0.197 local terms energy: -272.323136 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -83.003 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -830.770333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.770333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.971757 (E_RNA) where: Base-Base interactions energy: -576.316 where: short stacking energy: -248.626 Base-Backbone interact. energy: -1.893 local terms energy: -256.763339 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -80.050 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -846.141802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.141802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.509584 (E_RNA) where: Base-Base interactions energy: -588.293 where: short stacking energy: -230.467 Base-Backbone interact. energy: -0.119 local terms energy: -266.097846 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -81.461 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -779.151896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.151896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.528828 (E_RNA) where: Base-Base interactions energy: -539.914 where: short stacking energy: -229.620 Base-Backbone interact. energy: 0.514 local terms energy: -247.129027 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -72.149 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -803.279286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.279286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.245226 (E_RNA) where: Base-Base interactions energy: -553.510 where: short stacking energy: -247.562 Base-Backbone interact. energy: -0.049 local terms energy: -253.685702 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -80.632 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -737.154713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.154713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.582719 (E_RNA) where: Base-Base interactions energy: -510.627 where: short stacking energy: -220.926 Base-Backbone interact. energy: -1.765 local terms energy: -232.190494 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -63.785 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -665.857367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.857367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.557298 (E_RNA) where: Base-Base interactions energy: -467.354 where: short stacking energy: -198.524 Base-Backbone interact. energy: -0.598 local terms energy: -203.605274 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -656.384620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.384620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.273080 (E_RNA) where: Base-Base interactions energy: -459.924 where: short stacking energy: -182.727 Base-Backbone interact. energy: 1.388 local terms energy: -199.737206 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -640.121410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.121410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.229634 (E_RNA) where: Base-Base interactions energy: -452.032 where: short stacking energy: -184.750 Base-Backbone interact. energy: -1.148 local terms energy: -193.049829 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -893.894563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.894563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.513736 (E_RNA) where: Base-Base interactions energy: -622.250 where: short stacking energy: -276.835 Base-Backbone interact. energy: -0.680 local terms energy: -278.584061 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -83.530 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -868.178654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.178654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.144015 (E_RNA) where: Base-Base interactions energy: -611.510 where: short stacking energy: -258.761 Base-Backbone interact. energy: -0.279 local terms energy: -263.355046 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -82.521 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -868.174466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.174466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.336111 (E_RNA) where: Base-Base interactions energy: -599.901 where: short stacking energy: -270.606 Base-Backbone interact. energy: -0.088 local terms energy: -273.347598 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -86.735 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -824.704644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.704644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.935171 (E_RNA) where: Base-Base interactions energy: -560.908 where: short stacking energy: -240.012 Base-Backbone interact. energy: -0.498 local terms energy: -266.529553 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -72.245 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -822.524773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.524773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.988822 (E_RNA) where: Base-Base interactions energy: -566.984 where: short stacking energy: -234.582 Base-Backbone interact. energy: -1.308 local terms energy: -261.696252 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -73.936 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -752.011958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.011958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.966934 (E_RNA) where: Base-Base interactions energy: -533.570 where: short stacking energy: -219.538 Base-Backbone interact. energy: -0.572 local terms energy: -224.824789 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -67.260 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -740.160104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.160104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.942548 (E_RNA) where: Base-Base interactions energy: -509.116 where: short stacking energy: -214.379 Base-Backbone interact. energy: 2.168 local terms energy: -241.995202 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -73.790 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -684.182119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.182119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.876034 (E_RNA) where: Base-Base interactions energy: -462.412 where: short stacking energy: -202.963 Base-Backbone interact. energy: -0.292 local terms energy: -223.172297 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -671.447696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.447696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.515352 (E_RNA) where: Base-Base interactions energy: -467.834 where: short stacking energy: -193.361 Base-Backbone interact. energy: 1.493 local terms energy: -212.173788 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -60.622 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -660.408388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.408388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.446732 (E_RNA) where: Base-Base interactions energy: -449.313 where: short stacking energy: -202.356 Base-Backbone interact. energy: -0.876 local terms energy: -212.258045 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -55.489 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -892.743086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.743086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.573560 (E_RNA) where: Base-Base interactions energy: -613.333 where: short stacking energy: -265.804 Base-Backbone interact. energy: 1.490 local terms energy: -288.730696 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -58.215 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -86.644 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -861.426439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.426439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.286636 (E_RNA) where: Base-Base interactions energy: -602.774 where: short stacking energy: -258.815 Base-Backbone interact. energy: -2.320 local terms energy: -264.192969 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -81.702 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -856.481020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.481020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.029670 (E_RNA) where: Base-Base interactions energy: -591.179 where: short stacking energy: -248.410 Base-Backbone interact. energy: -0.645 local terms energy: -270.205453 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -837.656203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.656203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.192799 (E_RNA) where: Base-Base interactions energy: -577.803 where: short stacking energy: -251.350 Base-Backbone interact. energy: -0.018 local terms energy: -267.371237 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -78.131 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -796.423960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.423960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.870637 (E_RNA) where: Base-Base interactions energy: -535.948 where: short stacking energy: -246.278 Base-Backbone interact. energy: -0.454 local terms energy: -261.468941 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -76.813 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -755.929256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.929256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.840993 (E_RNA) where: Base-Base interactions energy: -533.126 where: short stacking energy: -223.820 Base-Backbone interact. energy: 0.715 local terms energy: -230.430408 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -60.394 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -742.249585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.249585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.232912 (E_RNA) where: Base-Base interactions energy: -508.112 where: short stacking energy: -214.300 Base-Backbone interact. energy: -1.391 local terms energy: -239.729522 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -71.751 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -712.062721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.062721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.600519 (E_RNA) where: Base-Base interactions energy: -491.137 where: short stacking energy: -207.998 Base-Backbone interact. energy: -0.293 local terms energy: -225.171309 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -66.696 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -669.943392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.943392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.570793 (E_RNA) where: Base-Base interactions energy: -453.581 where: short stacking energy: -182.940 Base-Backbone interact. energy: -0.199 local terms energy: -217.790492 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -630.748265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.748265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.806600 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -179.833 Base-Backbone interact. energy: -0.058 local terms energy: -204.333533 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -904.719421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.719421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.188377 (E_RNA) where: Base-Base interactions energy: -633.829 where: short stacking energy: -271.971 Base-Backbone interact. energy: -0.903 local terms energy: -277.456701 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -85.462 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -872.178119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.178119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.842570 (E_RNA) where: Base-Base interactions energy: -608.786 where: short stacking energy: -260.998 Base-Backbone interact. energy: -0.611 local terms energy: -269.445614 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -78.548 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -840.177218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.177218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.801437 (E_RNA) where: Base-Base interactions energy: -585.920 where: short stacking energy: -261.213 Base-Backbone interact. energy: -0.010 local terms energy: -260.871227 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -80.611 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -857.420939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.420939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.744956 (E_RNA) where: Base-Base interactions energy: -599.911 where: short stacking energy: -272.143 Base-Backbone interact. energy: 1.445 local terms energy: -267.279022 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -88.311 Dist. restrs. and SS energy: 8.324 (S_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: 472 Temperature: 1.100000 Total energy: -791.398461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.398461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.382729 (E_RNA) where: Base-Base interactions energy: -541.255 where: short stacking energy: -234.550 Base-Backbone interact. energy: -1.653 local terms energy: -249.474732 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -77.303 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -747.997488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.997488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.076688 (E_RNA) where: Base-Base interactions energy: -539.709 where: short stacking energy: -216.489 Base-Backbone interact. energy: -0.186 local terms energy: -217.181418 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -758.584229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.584229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.275565 (E_RNA) where: Base-Base interactions energy: -523.673 where: short stacking energy: -223.271 Base-Backbone interact. energy: -0.590 local terms energy: -243.012217 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -74.740 Dist. restrs. and SS energy: 8.691 (S_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: 472 Temperature: 1.250000 Total energy: -718.226672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.226672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.634950 (E_RNA) where: Base-Base interactions energy: -488.851 where: short stacking energy: -200.120 Base-Backbone interact. energy: 3.361 local terms energy: -240.145790 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -62.649 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -665.839971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.839971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.402361 (E_RNA) where: Base-Base interactions energy: -460.220 where: short stacking energy: -188.924 Base-Backbone interact. energy: -0.651 local terms energy: -209.530707 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -635.465034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.465034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.336280 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -184.179 Base-Backbone interact. energy: -0.858 local terms energy: -198.961904 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -907.420226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.420226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.242773 (E_RNA) where: Base-Base interactions energy: -631.072 where: short stacking energy: -273.686 Base-Backbone interact. energy: -0.076 local terms energy: -284.095122 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -86.832 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -877.248111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.248111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.827940 (E_RNA) where: Base-Base interactions energy: -610.194 where: short stacking energy: -266.505 Base-Backbone interact. energy: -0.468 local terms energy: -274.166526 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -88.220 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -860.188675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.188675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.342821 (E_RNA) where: Base-Base interactions energy: -598.298 where: short stacking energy: -253.462 Base-Backbone interact. energy: -1.855 local terms energy: -267.190416 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -79.105 Dist. restrs. and SS energy: 7.154 (S_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: 473 Temperature: 1.050000 Total energy: -871.206494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.206494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.171453 (E_RNA) where: Base-Base interactions energy: -603.392 where: short stacking energy: -255.263 Base-Backbone interact. energy: -0.267 local terms energy: -268.511986 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -83.230 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -833.679415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.679415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.022643 (E_RNA) where: Base-Base interactions energy: -590.028 where: short stacking energy: -245.762 Base-Backbone interact. energy: -0.186 local terms energy: -250.808603 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -81.853 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -766.591311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.591311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.337907 (E_RNA) where: Base-Base interactions energy: -527.470 where: short stacking energy: -224.933 Base-Backbone interact. energy: -0.078 local terms energy: -245.790665 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -728.849794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.849794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.067408 (E_RNA) where: Base-Base interactions energy: -495.651 where: short stacking energy: -214.105 Base-Backbone interact. energy: -0.681 local terms energy: -240.735297 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -673.385651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.385651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.666715 (E_RNA) where: Base-Base interactions energy: -463.798 where: short stacking energy: -183.366 Base-Backbone interact. energy: -0.316 local terms energy: -214.553537 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -706.044918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.044918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.152097 (E_RNA) where: Base-Base interactions energy: -466.311 where: short stacking energy: -204.737 Base-Backbone interact. energy: -0.041 local terms energy: -247.800619 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -629.598132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.598132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.883668 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -180.139 Base-Backbone interact. energy: -0.304 local terms energy: -197.258883 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -895.770561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.770561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.038003 (E_RNA) where: Base-Base interactions energy: -620.508 where: short stacking energy: -278.423 Base-Backbone interact. energy: -0.128 local terms energy: -282.402212 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -78.981 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -871.165568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.165568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.514972 (E_RNA) where: Base-Base interactions energy: -602.802 where: short stacking energy: -262.675 Base-Backbone interact. energy: -1.349 local terms energy: -274.363655 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -78.555 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -861.679506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.679506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.788981 (E_RNA) where: Base-Base interactions energy: -595.940 where: short stacking energy: -252.271 Base-Backbone interact. energy: -0.325 local terms energy: -272.523864 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -81.968 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -829.736385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.736385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.426592 (E_RNA) where: Base-Base interactions energy: -579.816 where: short stacking energy: -237.708 Base-Backbone interact. energy: -0.753 local terms energy: -249.858195 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -75.259 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -784.800265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.800265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.626220 (E_RNA) where: Base-Base interactions energy: -529.662 where: short stacking energy: -225.420 Base-Backbone interact. energy: 0.079 local terms energy: -263.043212 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -75.466 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -843.936750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.936750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.014170 (E_RNA) where: Base-Base interactions energy: -577.622 where: short stacking energy: -258.933 Base-Backbone interact. energy: 0.184 local terms energy: -274.576068 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -76.928 Dist. restrs. and SS energy: 8.077 (S_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: 474 Temperature: 1.200000 Total energy: -733.511581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.511581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.709951 (E_RNA) where: Base-Base interactions energy: -508.327 where: short stacking energy: -200.663 Base-Backbone interact. energy: -1.696 local terms energy: -232.687216 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -64.331 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -687.300513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.300513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.173655 (E_RNA) where: Base-Base interactions energy: -472.436 where: short stacking energy: -195.928 Base-Backbone interact. energy: -1.206 local terms energy: -221.531861 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: 7.873 (S_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: 474 Temperature: 1.300000 Total energy: -719.178894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.178894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.856064 (E_RNA) where: Base-Base interactions energy: -499.235 where: short stacking energy: -214.932 Base-Backbone interact. energy: -1.313 local terms energy: -228.308415 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -66.842 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -610.694479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.694479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.970070 (E_RNA) where: Base-Base interactions energy: -409.032 where: short stacking energy: -165.862 Base-Backbone interact. energy: -1.565 local terms energy: -201.373095 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -885.932034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.932034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.299242 (E_RNA) where: Base-Base interactions energy: -621.699 where: short stacking energy: -272.755 Base-Backbone interact. energy: -0.891 local terms energy: -270.709886 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -81.632 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -872.285860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.285860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.875455 (E_RNA) where: Base-Base interactions energy: -596.340 where: short stacking energy: -262.918 Base-Backbone interact. energy: 1.315 local terms energy: -285.850398 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -83.939 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -857.902654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.902654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.207248 (E_RNA) where: Base-Base interactions energy: -603.457 where: short stacking energy: -269.371 Base-Backbone interact. energy: -2.457 local terms energy: -259.292947 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -82.822 Dist. restrs. and SS energy: 7.305 (S_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: 475 Temperature: 1.050000 Total energy: -845.297263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.297263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.150491 (E_RNA) where: Base-Base interactions energy: -576.807 where: short stacking energy: -253.040 Base-Backbone interact. energy: 0.461 local terms energy: -269.803997 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -82.425 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -756.936789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.936789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.064670 (E_RNA) where: Base-Base interactions energy: -518.726 where: short stacking energy: -222.781 Base-Backbone interact. energy: 0.179 local terms energy: -245.517488 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -802.783636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.783636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.458267 (E_RNA) where: Base-Base interactions energy: -560.724 where: short stacking energy: -234.380 Base-Backbone interact. energy: -0.539 local terms energy: -250.195377 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -78.432 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -742.789114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.789114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.373205 (E_RNA) where: Base-Base interactions energy: -518.699 where: short stacking energy: -224.619 Base-Backbone interact. energy: -0.392 local terms energy: -232.282658 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -712.899325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.899325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.967016 (E_RNA) where: Base-Base interactions energy: -495.024 where: short stacking energy: -206.018 Base-Backbone interact. energy: 0.739 local terms energy: -226.681988 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. 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: -670.917963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.917963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.679084 (E_RNA) where: Base-Base interactions energy: -454.334 where: short stacking energy: -192.130 Base-Backbone interact. energy: 2.111 local terms energy: -225.457046 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -65.293 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -642.829686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.829686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.684014 (E_RNA) where: Base-Base interactions energy: -444.527 where: short stacking energy: -196.788 Base-Backbone interact. energy: -0.566 local terms energy: -200.590744 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -58.679 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -896.152510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.152510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.336218 (E_RNA) where: Base-Base interactions energy: -631.362 where: short stacking energy: -276.838 Base-Backbone interact. energy: 0.906 local terms energy: -272.880051 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -82.540 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -862.720252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.720252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.892875 (E_RNA) where: Base-Base interactions energy: -598.002 where: short stacking energy: -263.883 Base-Backbone interact. energy: -0.059 local terms energy: -271.832261 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -79.444 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -842.903026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.903026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.774170 (E_RNA) where: Base-Base interactions energy: -585.924 where: short stacking energy: -251.099 Base-Backbone interact. energy: -2.186 local terms energy: -255.663817 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -82.165 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -836.362200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.362200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.876744 (E_RNA) where: Base-Base interactions energy: -570.800 where: short stacking energy: -251.728 Base-Backbone interact. energy: -0.311 local terms energy: -271.766261 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -80.107 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -810.809159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.809159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.656093 (E_RNA) where: Base-Base interactions energy: -568.757 where: short stacking energy: -239.302 Base-Backbone interact. energy: -1.262 local terms energy: -247.636292 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -83.015 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -757.453122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.453122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.918624 (E_RNA) where: Base-Base interactions energy: -510.854 where: short stacking energy: -220.807 Base-Backbone interact. energy: -1.331 local terms energy: -254.733877 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -69.812 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -736.073875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.073875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.089111 (E_RNA) where: Base-Base interactions energy: -500.421 where: short stacking energy: -231.320 Base-Backbone interact. energy: 3.670 local terms energy: -247.338011 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -685.193695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.193695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.594572 (E_RNA) where: Base-Base interactions energy: -464.903 where: short stacking energy: -200.035 Base-Backbone interact. energy: 1.412 local terms energy: -228.104067 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -59.401 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -652.417358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.417358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.330027 (E_RNA) where: Base-Base interactions energy: -452.437 where: short stacking energy: -190.061 Base-Backbone interact. energy: 0.308 local terms energy: -208.200781 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. 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: -598.322502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.322502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556739 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -180.897 Base-Backbone interact. energy: 3.110 local terms energy: -190.775056 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -900.859571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.859571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.843420 (E_RNA) where: Base-Base interactions energy: -633.951 where: short stacking energy: -281.378 Base-Backbone interact. energy: -0.512 local terms energy: -273.380105 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -82.987 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -874.414588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.414588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.104656 (E_RNA) where: Base-Base interactions energy: -598.778 where: short stacking energy: -270.260 Base-Backbone interact. energy: -0.325 local terms energy: -283.001598 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -83.051 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -853.511669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.511669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.613011 (E_RNA) where: Base-Base interactions energy: -578.316 where: short stacking energy: -251.261 Base-Backbone interact. energy: 0.517 local terms energy: -276.814197 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -81.740 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -836.877349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.877349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.926971 (E_RNA) where: Base-Base interactions energy: -590.786 where: short stacking energy: -263.686 Base-Backbone interact. energy: -0.846 local terms energy: -252.295511 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -80.102 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -822.460958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.460958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.314923 (E_RNA) where: Base-Base interactions energy: -571.198 where: short stacking energy: -229.181 Base-Backbone interact. energy: -0.265 local terms energy: -259.852198 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -70.658 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -741.802011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.802011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.965765 (E_RNA) where: Base-Base interactions energy: -517.659 where: short stacking energy: -207.522 Base-Backbone interact. energy: -1.565 local terms energy: -231.741256 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -740.070412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.070412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.801648 (E_RNA) where: Base-Base interactions energy: -497.511 where: short stacking energy: -205.240 Base-Backbone interact. energy: 0.075 local terms energy: -248.365512 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -719.257155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.257155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.807919 (E_RNA) where: Base-Base interactions energy: -480.552 where: short stacking energy: -209.545 Base-Backbone interact. energy: -0.717 local terms energy: -244.539217 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -68.019 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -657.887930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.887930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.886526 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -202.496 Base-Backbone interact. energy: -1.768 local terms energy: -225.308246 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -62.866 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. 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: -624.072007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.072007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.762922 (E_RNA) where: Base-Base interactions energy: -444.876 where: short stacking energy: -180.891 Base-Backbone interact. energy: -1.186 local terms energy: -181.700267 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -910.126151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.126151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.574667 (E_RNA) where: Base-Base interactions energy: -633.179 where: short stacking energy: -276.660 Base-Backbone interact. energy: -0.580 local terms energy: -283.816204 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -86.997 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -868.098298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.098298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.377125 (E_RNA) where: Base-Base interactions energy: -595.548 where: short stacking energy: -263.867 Base-Backbone interact. energy: 2.784 local terms energy: -281.613330 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -83.212 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -856.314761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.314761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.016120 (E_RNA) where: Base-Base interactions energy: -594.519 where: short stacking energy: -258.871 Base-Backbone interact. energy: -0.569 local terms energy: -268.927731 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -62.368 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -80.728 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -848.252880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.252880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.989337 (E_RNA) where: Base-Base interactions energy: -582.054 where: short stacking energy: -251.122 Base-Backbone interact. energy: 0.014 local terms energy: -266.949697 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -80.566 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -823.831639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.831639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.910563 (E_RNA) where: Base-Base interactions energy: -564.409 where: short stacking energy: -240.761 Base-Backbone interact. energy: -0.107 local terms energy: -265.395153 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -77.571 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -763.097315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.097315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.689078 (E_RNA) where: Base-Base interactions energy: -527.145 where: short stacking energy: -232.272 Base-Backbone interact. energy: -0.214 local terms energy: -243.330540 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -76.184 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -729.357637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.357637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.769306 (E_RNA) where: Base-Base interactions energy: -493.681 where: short stacking energy: -204.175 Base-Backbone interact. energy: 0.305 local terms energy: -243.393060 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -59.863 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -722.220731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.220731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.024477 (E_RNA) where: Base-Base interactions energy: -486.870 where: short stacking energy: -218.941 Base-Backbone interact. energy: -1.312 local terms energy: -240.842544 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -69.162 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -673.575133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.575133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.693852 (E_RNA) where: Base-Base interactions energy: -449.221 where: short stacking energy: -198.743 Base-Backbone interact. energy: -0.733 local terms energy: -224.740246 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -65.248 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -665.638200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.638200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.150490 (E_RNA) where: Base-Base interactions energy: -466.800 where: short stacking energy: -192.893 Base-Backbone interact. energy: 2.683 local terms energy: -210.033106 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -893.012499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.012499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.658539 (E_RNA) where: Base-Base interactions energy: -613.602 where: short stacking energy: -277.518 Base-Backbone interact. energy: -0.668 local terms energy: -286.388253 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -48.299 tors. eta vs tors. theta energy: -79.889 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -878.641017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.641017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.495240 (E_RNA) where: Base-Base interactions energy: -606.355 where: short stacking energy: -259.561 Base-Backbone interact. energy: -0.587 local terms energy: -279.552828 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -57.826 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -85.326 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -862.330945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.330945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.442463 (E_RNA) where: Base-Base interactions energy: -596.434 where: short stacking energy: -247.651 Base-Backbone interact. energy: 0.114 local terms energy: -274.122042 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -78.248 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -835.237811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.237811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.885798 (E_RNA) where: Base-Base interactions energy: -562.357 where: short stacking energy: -245.885 Base-Backbone interact. energy: -0.433 local terms energy: -278.095420 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -80.765 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -809.665395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.665395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.381740 (E_RNA) where: Base-Base interactions energy: -564.569 where: short stacking energy: -258.808 Base-Backbone interact. energy: 1.893 local terms energy: -247.706607 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -74.505 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -746.957489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.957489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.059030 (E_RNA) where: Base-Base interactions energy: -505.165 where: short stacking energy: -221.486 Base-Backbone interact. energy: -0.294 local terms energy: -249.600489 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -69.346 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -729.245130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.245130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.240365 (E_RNA) where: Base-Base interactions energy: -511.204 where: short stacking energy: -214.277 Base-Backbone interact. energy: 1.157 local terms energy: -227.193123 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -64.064 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -699.102738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.102738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.550826 (E_RNA) where: Base-Base interactions energy: -489.635 where: short stacking energy: -204.745 Base-Backbone interact. energy: -0.388 local terms energy: -216.527983 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -631.815896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.815896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.479022 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -175.604 Base-Backbone interact. energy: -0.151 local terms energy: -217.447016 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -653.420401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.420401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.343158 (E_RNA) where: Base-Base interactions energy: -458.257 where: short stacking energy: -186.920 Base-Backbone interact. energy: -0.773 local terms energy: -203.313223 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -900.603551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.603551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.722859 (E_RNA) where: Base-Base interactions energy: -628.702 where: short stacking energy: -278.435 Base-Backbone interact. energy: -0.184 local terms energy: -277.836427 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -83.998 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -890.501088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.501088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.737914 (E_RNA) where: Base-Base interactions energy: -613.190 where: short stacking energy: -266.748 Base-Backbone interact. energy: -1.294 local terms energy: -283.254410 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -83.753 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -853.224563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.224563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.441434 (E_RNA) where: Base-Base interactions energy: -613.836 where: short stacking energy: -256.832 Base-Backbone interact. energy: -0.235 local terms energy: -246.370492 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -80.617 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -843.021381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.021381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.589113 (E_RNA) where: Base-Base interactions energy: -597.999 where: short stacking energy: -261.796 Base-Backbone interact. energy: -0.934 local terms energy: -251.656145 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -74.086 Dist. restrs. and SS energy: 7.568 (S_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: 480 Temperature: 1.100000 Total energy: -798.831718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.831718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.099760 (E_RNA) where: Base-Base interactions energy: -549.307 where: short stacking energy: -232.805 Base-Backbone interact. energy: 0.132 local terms energy: -250.924245 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -84.404 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -761.911024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.911024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.922588 (E_RNA) where: Base-Base interactions energy: -529.711 where: short stacking energy: -244.237 Base-Backbone interact. energy: -0.031 local terms energy: -238.180598 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -72.638 Dist. restrs. and SS energy: 6.012 (S_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: 480 Temperature: 1.200000 Total energy: -730.122241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.122241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.630849 (E_RNA) where: Base-Base interactions energy: -503.497 where: short stacking energy: -222.004 Base-Backbone interact. energy: -0.402 local terms energy: -234.731288 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -72.934 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -669.070694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.070694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.482136 (E_RNA) where: Base-Base interactions energy: -467.885 where: short stacking energy: -188.885 Base-Backbone interact. energy: -0.880 local terms energy: -203.717263 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -55.667 Dist. restrs. and SS energy: 3.411 (S_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: 480 Temperature: 1.300000 Total energy: -671.847071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.847071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.465295 (E_RNA) where: Base-Base interactions energy: -466.541 where: short stacking energy: -198.548 Base-Backbone interact. energy: 0.838 local terms energy: -212.762706 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -63.151 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -652.505643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.505643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.245863 (E_RNA) where: Base-Base interactions energy: -437.823 where: short stacking energy: -197.320 Base-Backbone interact. energy: 0.063 local terms energy: -216.485862 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -906.030116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.030116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.313205 (E_RNA) where: Base-Base interactions energy: -631.597 where: short stacking energy: -265.156 Base-Backbone interact. energy: -0.148 local terms energy: -281.567995 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -86.327 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -874.604918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.604918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.188927 (E_RNA) where: Base-Base interactions energy: -617.198 where: short stacking energy: -271.491 Base-Backbone interact. energy: -0.021 local terms energy: -263.970397 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -78.912 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -866.982921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.982921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.137833 (E_RNA) where: Base-Base interactions energy: -607.320 where: short stacking energy: -273.468 Base-Backbone interact. energy: -1.097 local terms energy: -266.720842 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -86.960 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -837.645965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.645965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.615921 (E_RNA) where: Base-Base interactions energy: -576.145 where: short stacking energy: -260.175 Base-Backbone interact. energy: 0.980 local terms energy: -263.450868 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -83.550 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -827.576170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.576170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.162824 (E_RNA) where: Base-Base interactions energy: -566.364 where: short stacking energy: -244.529 Base-Backbone interact. energy: -0.088 local terms energy: -266.710789 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -81.833 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -754.661933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.661933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.678596 (E_RNA) where: Base-Base interactions energy: -531.216 where: short stacking energy: -234.830 Base-Backbone interact. energy: 0.090 local terms energy: -231.552212 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -728.464443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.464443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.422447 (E_RNA) where: Base-Base interactions energy: -496.066 where: short stacking energy: -203.266 Base-Backbone interact. energy: -0.857 local terms energy: -240.499325 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -707.335975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.335975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.266718 (E_RNA) where: Base-Base interactions energy: -490.919 where: short stacking energy: -206.826 Base-Backbone interact. energy: -0.076 local terms energy: -223.271543 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -661.612239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.612239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.783568 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -190.454 Base-Backbone interact. energy: 0.314 local terms energy: -229.616584 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -648.587027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.587027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.984375 (E_RNA) where: Base-Base interactions energy: -455.315 where: short stacking energy: -195.902 Base-Backbone interact. energy: 0.109 local terms energy: -194.778093 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -902.009635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.009635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.278389 (E_RNA) where: Base-Base interactions energy: -613.155 where: short stacking energy: -264.399 Base-Backbone interact. energy: -1.114 local terms energy: -293.009347 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -85.193 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -872.223266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.223266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.050557 (E_RNA) where: Base-Base interactions energy: -607.654 where: short stacking energy: -259.917 Base-Backbone interact. energy: -0.385 local terms energy: -272.011480 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -82.043 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -843.934053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.934053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.157645 (E_RNA) where: Base-Base interactions energy: -564.690 where: short stacking energy: -251.957 Base-Backbone interact. energy: -0.171 local terms energy: -280.296555 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -869.349740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.349740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.911507 (E_RNA) where: Base-Base interactions energy: -599.444 where: short stacking energy: -259.413 Base-Backbone interact. energy: -0.415 local terms energy: -277.052160 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -86.654 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -819.114060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.114060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.227014 (E_RNA) where: Base-Base interactions energy: -597.610 where: short stacking energy: -253.759 Base-Backbone interact. energy: -0.983 local terms energy: -227.633502 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -77.717 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -754.191987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.191987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.491091 (E_RNA) where: Base-Base interactions energy: -517.396 where: short stacking energy: -222.235 Base-Backbone interact. energy: -0.169 local terms energy: -244.925469 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -73.779 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -712.235434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.235434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.186235 (E_RNA) where: Base-Base interactions energy: -479.906 where: short stacking energy: -210.786 Base-Backbone interact. energy: -0.574 local terms energy: -241.705833 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: 9.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -673.867101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.867101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.715384 (E_RNA) where: Base-Base interactions energy: -465.408 where: short stacking energy: -196.938 Base-Backbone interact. energy: 1.910 local terms energy: -214.218170 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -687.615482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.615482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.563275 (E_RNA) where: Base-Base interactions energy: -464.519 where: short stacking energy: -214.670 Base-Backbone interact. energy: -0.205 local terms energy: -224.838874 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -73.110 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -628.730904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.730904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.985969 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -191.329 Base-Backbone interact. energy: -0.220 local terms energy: -200.942210 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -55.136 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -893.814044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.814044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.356229 (E_RNA) where: Base-Base interactions energy: -626.034 where: short stacking energy: -269.754 Base-Backbone interact. energy: -0.384 local terms energy: -274.938103 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -77.849 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -878.960595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.960595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.627962 (E_RNA) where: Base-Base interactions energy: -616.104 where: short stacking energy: -269.651 Base-Backbone interact. energy: -1.288 local terms energy: -269.236469 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -83.537 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -865.793959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.793959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.720662 (E_RNA) where: Base-Base interactions energy: -617.195 where: short stacking energy: -270.777 Base-Backbone interact. energy: -1.034 local terms energy: -248.491818 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -80.579 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -850.825330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.825330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.848754 (E_RNA) where: Base-Base interactions energy: -594.119 where: short stacking energy: -245.163 Base-Backbone interact. energy: -0.712 local terms energy: -264.018457 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -77.989 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -828.395615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.395615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.900609 (E_RNA) where: Base-Base interactions energy: -571.563 where: short stacking energy: -248.269 Base-Backbone interact. energy: -0.169 local terms energy: -264.168412 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -81.304 Dist. restrs. and SS energy: 7.505 (S_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: 483 Temperature: 1.150000 Total energy: -760.248288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.248288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.992290 (E_RNA) where: Base-Base interactions energy: -516.419 where: short stacking energy: -221.808 Base-Backbone interact. energy: 0.045 local terms energy: -251.618333 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -70.963 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -714.615901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.615901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.099851 (E_RNA) where: Base-Base interactions energy: -488.549 where: short stacking energy: -203.080 Base-Backbone interact. energy: -0.727 local terms energy: -232.823791 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -687.661588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.661588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.042389 (E_RNA) where: Base-Base interactions energy: -473.337 where: short stacking energy: -208.544 Base-Backbone interact. energy: -0.615 local terms energy: -216.090581 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -678.896088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.896088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.677741 (E_RNA) where: Base-Base interactions energy: -459.696 where: short stacking energy: -196.634 Base-Backbone interact. energy: -0.674 local terms energy: -220.307031 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -62.594 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -617.360944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.360944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.953912 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -176.728 Base-Backbone interact. energy: -0.502 local terms energy: -185.139873 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -907.527801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.527801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.561242 (E_RNA) where: Base-Base interactions energy: -624.277 where: short stacking energy: -281.218 Base-Backbone interact. energy: -0.150 local terms energy: -290.133734 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -86.293 Dist. restrs. and SS energy: 7.033 (S_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: 484 Temperature: 0.950000 Total energy: -878.975482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.975482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.064939 (E_RNA) where: Base-Base interactions energy: -614.812 where: short stacking energy: -252.813 Base-Backbone interact. energy: -0.925 local terms energy: -270.327964 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -78.541 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -863.873633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.873633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.516170 (E_RNA) where: Base-Base interactions energy: -595.886 where: short stacking energy: -257.067 Base-Backbone interact. energy: -1.261 local terms energy: -274.368632 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -81.823 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -838.475329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.475329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.657886 (E_RNA) where: Base-Base interactions energy: -598.300 where: short stacking energy: -258.054 Base-Backbone interact. energy: -0.138 local terms energy: -241.220719 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -78.223 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -823.287144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.287144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.613000 (E_RNA) where: Base-Base interactions energy: -574.948 where: short stacking energy: -240.085 Base-Backbone interact. energy: -0.603 local terms energy: -254.062318 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -76.014 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -754.208841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.208841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.046527 (E_RNA) where: Base-Base interactions energy: -523.094 where: short stacking energy: -233.702 Base-Backbone interact. energy: -0.378 local terms energy: -239.573716 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -71.409 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -746.599772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.599772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.638508 (E_RNA) where: Base-Base interactions energy: -500.731 where: short stacking energy: -212.980 Base-Backbone interact. energy: -1.142 local terms energy: -251.765178 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -688.755569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.755569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.044976 (E_RNA) where: Base-Base interactions energy: -478.603 where: short stacking energy: -205.733 Base-Backbone interact. energy: -0.585 local terms energy: -212.857350 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -662.209262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.209262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.296449 (E_RNA) where: Base-Base interactions energy: -452.527 where: short stacking energy: -187.903 Base-Backbone interact. energy: -0.294 local terms energy: -211.475920 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -57.116 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -629.962528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.962528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.622544 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.323 local terms energy: -197.657357 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -891.903170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.903170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.772736 (E_RNA) where: Base-Base interactions energy: -618.245 where: short stacking energy: -268.427 Base-Backbone interact. energy: -0.179 local terms energy: -279.348621 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -82.131 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -880.168933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.168933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.453306 (E_RNA) where: Base-Base interactions energy: -604.739 where: short stacking energy: -266.051 Base-Backbone interact. energy: -1.597 local terms energy: -279.116619 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -45.260 tors. eta vs tors. theta energy: -77.829 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -843.433090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.433090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.854108 (E_RNA) where: Base-Base interactions energy: -576.335 where: short stacking energy: -250.353 Base-Backbone interact. energy: -0.841 local terms energy: -273.678321 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -847.942987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.942987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.868926 (E_RNA) where: Base-Base interactions energy: -588.290 where: short stacking energy: -252.397 Base-Backbone interact. energy: -0.148 local terms energy: -265.430274 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -81.645 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -810.867422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.867422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.628866 (E_RNA) where: Base-Base interactions energy: -547.801 where: short stacking energy: -248.643 Base-Backbone interact. energy: 0.411 local terms energy: -266.238750 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -78.787 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -759.849636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.849636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.667683 (E_RNA) where: Base-Base interactions energy: -518.621 where: short stacking energy: -219.270 Base-Backbone interact. energy: -0.545 local terms energy: -247.501443 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -70.590 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -729.576315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.576315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.704723 (E_RNA) where: Base-Base interactions energy: -511.163 where: short stacking energy: -237.205 Base-Backbone interact. energy: -0.902 local terms energy: -224.639493 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -683.394163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.394163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.914810 (E_RNA) where: Base-Base interactions energy: -460.693 where: short stacking energy: -209.932 Base-Backbone interact. energy: -0.645 local terms energy: -223.576327 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -66.119 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -655.135169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.135169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.196218 (E_RNA) where: Base-Base interactions energy: -447.905 where: short stacking energy: -189.622 Base-Backbone interact. energy: 2.493 local terms energy: -220.784286 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -63.166 Dist. restrs. and SS energy: 11.061 (S_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: 485 Temperature: 1.350000 Total energy: -621.531499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.531499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.051118 (E_RNA) where: Base-Base interactions energy: -413.595 where: short stacking energy: -174.985 Base-Backbone interact. energy: 1.531 local terms energy: -210.986541 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -54.108 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -896.102055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.102055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.722242 (E_RNA) where: Base-Base interactions energy: -623.565 where: short stacking energy: -269.130 Base-Backbone interact. energy: -1.496 local terms energy: -277.661633 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -84.603 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -890.941258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.941258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.540832 (E_RNA) where: Base-Base interactions energy: -618.061 where: short stacking energy: -273.122 Base-Backbone interact. energy: -0.770 local terms energy: -278.710470 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -62.260 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -88.227 Dist. restrs. and SS energy: 6.600 (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: 486 Temperature: 1.000000 Total energy: -861.185764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.185764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.849292 (E_RNA) where: Base-Base interactions energy: -596.186 where: short stacking energy: -262.159 Base-Backbone interact. energy: -0.242 local terms energy: -272.420843 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -83.114 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -852.734638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.734638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.025461 (E_RNA) where: Base-Base interactions energy: -587.662 where: short stacking energy: -268.302 Base-Backbone interact. energy: -0.108 local terms energy: -272.255142 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -83.973 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -833.436389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.436389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.291679 (E_RNA) where: Base-Base interactions energy: -570.780 where: short stacking energy: -240.202 Base-Backbone interact. energy: 0.156 local terms energy: -263.666988 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -73.038 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -757.152989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.152989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.163640 (E_RNA) where: Base-Base interactions energy: -522.025 where: short stacking energy: -223.464 Base-Backbone interact. energy: 0.198 local terms energy: -242.336756 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -66.974 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -720.138562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.138562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.794540 (E_RNA) where: Base-Base interactions energy: -493.432 where: short stacking energy: -202.297 Base-Backbone interact. energy: 2.925 local terms energy: -237.286945 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -702.578825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.578825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.754680 (E_RNA) where: Base-Base interactions energy: -470.417 where: short stacking energy: -200.385 Base-Backbone interact. energy: -1.070 local terms energy: -232.267871 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -679.734103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.734103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.565011 (E_RNA) where: Base-Base interactions energy: -450.440 where: short stacking energy: -194.626 Base-Backbone interact. energy: -0.417 local terms energy: -234.708123 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -671.914701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.914701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.612878 (E_RNA) where: Base-Base interactions energy: -451.775 where: short stacking energy: -195.566 Base-Backbone interact. energy: -0.915 local terms energy: -220.923340 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -904.012213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.012213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.292267 (E_RNA) where: Base-Base interactions energy: -636.223 where: short stacking energy: -268.596 Base-Backbone interact. energy: -0.360 local terms energy: -273.709293 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -82.632 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -884.534907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.534907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.923133 (E_RNA) where: Base-Base interactions energy: -612.767 where: short stacking energy: -268.288 Base-Backbone interact. energy: -0.340 local terms energy: -277.815936 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -82.990 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -879.374342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.374342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.430836 (E_RNA) where: Base-Base interactions energy: -608.501 where: short stacking energy: -265.705 Base-Backbone interact. energy: -0.432 local terms energy: -277.498037 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -82.765 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -856.669376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.669376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.736111 (E_RNA) where: Base-Base interactions energy: -597.603 where: short stacking energy: -258.749 Base-Backbone interact. energy: 0.490 local terms energy: -260.623064 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -85.483 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -826.023498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.023498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.818295 (E_RNA) where: Base-Base interactions energy: -565.617 where: short stacking energy: -252.555 Base-Backbone interact. energy: -1.654 local terms energy: -265.546846 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -76.924 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -780.268762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.268762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.724931 (E_RNA) where: Base-Base interactions energy: -536.762 where: short stacking energy: -231.550 Base-Backbone interact. energy: -0.471 local terms energy: -249.492047 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -70.834 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -735.541379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.541379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.709212 (E_RNA) where: Base-Base interactions energy: -493.668 where: short stacking energy: -216.817 Base-Backbone interact. energy: -0.932 local terms energy: -248.109198 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -69.733 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -683.014840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.014840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.496192 (E_RNA) where: Base-Base interactions energy: -449.289 where: short stacking energy: -197.977 Base-Backbone interact. energy: -0.720 local terms energy: -235.487446 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -716.688459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.688459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.351814 (E_RNA) where: Base-Base interactions energy: -501.649 where: short stacking energy: -202.499 Base-Backbone interact. energy: -0.887 local terms energy: -222.816000 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -66.221 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -657.630822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.630822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.026563 (E_RNA) where: Base-Base interactions energy: -463.876 where: short stacking energy: -198.937 Base-Backbone interact. energy: -0.929 local terms energy: -196.221097 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -900.385531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.385531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.127050 (E_RNA) where: Base-Base interactions energy: -619.361 where: short stacking energy: -261.689 Base-Backbone interact. energy: 0.051 local terms energy: -287.816783 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -898.775374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.775374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.899024 (E_RNA) where: Base-Base interactions energy: -622.151 where: short stacking energy: -268.635 Base-Backbone interact. energy: -0.128 local terms energy: -283.620814 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -59.497 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -81.220 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -864.926377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.926377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.507394 (E_RNA) where: Base-Base interactions energy: -611.950 where: short stacking energy: -257.014 Base-Backbone interact. energy: -0.178 local terms energy: -259.379189 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -82.412 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -844.975812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.975812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.981454 (E_RNA) where: Base-Base interactions energy: -593.826 where: short stacking energy: -257.148 Base-Backbone interact. energy: 0.579 local terms energy: -252.734039 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -81.017 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -847.565149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.565149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.487301 (E_RNA) where: Base-Base interactions energy: -592.354 where: short stacking energy: -254.861 Base-Backbone interact. energy: -0.124 local terms energy: -262.010012 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -81.592 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -764.410524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.410524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.991557 (E_RNA) where: Base-Base interactions energy: -516.655 where: short stacking energy: -226.679 Base-Backbone interact. energy: -0.150 local terms energy: -255.186248 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -72.458 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -740.714073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.714073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.435835 (E_RNA) where: Base-Base interactions energy: -498.906 where: short stacking energy: -209.513 Base-Backbone interact. energy: -0.019 local terms energy: -244.511509 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -69.430 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -706.493014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.493014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.817736 (E_RNA) where: Base-Base interactions energy: -480.715 where: short stacking energy: -207.197 Base-Backbone interact. energy: -0.590 local terms energy: -227.513147 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 2.325 (S_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: 488 Temperature: 1.300000 Total energy: -651.223475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.223475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.338443 (E_RNA) where: Base-Base interactions energy: -452.615 where: short stacking energy: -188.074 Base-Backbone interact. energy: -1.417 local terms energy: -198.307155 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -61.206 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -662.714935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.714935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.128885 (E_RNA) where: Base-Base interactions energy: -460.532 where: short stacking energy: -189.833 Base-Backbone interact. energy: 2.089 local terms energy: -210.685524 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -58.228 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -905.360215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.360215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.299767 (E_RNA) where: Base-Base interactions energy: -635.261 where: short stacking energy: -270.237 Base-Backbone interact. energy: 0.591 local terms energy: -278.629907 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -85.657 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -894.404937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.404937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.209227 (E_RNA) where: Base-Base interactions energy: -636.631 where: short stacking energy: -268.850 Base-Backbone interact. energy: -0.026 local terms energy: -264.552602 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -86.719 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -865.402057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.402057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.849388 (E_RNA) where: Base-Base interactions energy: -596.919 where: short stacking energy: -243.638 Base-Backbone interact. energy: -1.065 local terms energy: -274.865886 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -84.694 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -835.822376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.822376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.544667 (E_RNA) where: Base-Base interactions energy: -601.477 where: short stacking energy: -248.630 Base-Backbone interact. energy: -0.061 local terms energy: -242.007122 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -80.425 Dist. restrs. and SS energy: 7.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -804.072079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.072079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.688492 (E_RNA) where: Base-Base interactions energy: -557.735 where: short stacking energy: -247.892 Base-Backbone interact. energy: -0.166 local terms energy: -246.787841 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -79.825 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -737.161020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.161020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.903528 (E_RNA) where: Base-Base interactions energy: -499.863 where: short stacking energy: -211.018 Base-Backbone interact. energy: 0.063 local terms energy: -244.103338 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -66.321 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -711.275918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.275918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.093003 (E_RNA) where: Base-Base interactions energy: -484.755 where: short stacking energy: -197.924 Base-Backbone interact. energy: -0.396 local terms energy: -227.942214 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -680.199422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.199422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.190810 (E_RNA) where: Base-Base interactions energy: -470.768 where: short stacking energy: -214.835 Base-Backbone interact. energy: 0.042 local terms energy: -211.465425 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -62.276 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -707.490672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.490672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.670043 (E_RNA) where: Base-Base interactions energy: -492.757 where: short stacking energy: -205.975 Base-Backbone interact. energy: -0.267 local terms energy: -216.645539 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -646.335962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.335962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.309172 (E_RNA) where: Base-Base interactions energy: -460.924 where: short stacking energy: -177.729 Base-Backbone interact. energy: -1.653 local terms energy: -189.732000 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -897.097673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.097673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.234799 (E_RNA) where: Base-Base interactions energy: -629.462 where: short stacking energy: -271.542 Base-Backbone interact. energy: 0.052 local terms energy: -274.825471 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -80.731 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -893.579757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.579757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.957942 (E_RNA) where: Base-Base interactions energy: -623.412 where: short stacking energy: -257.883 Base-Backbone interact. energy: -1.760 local terms energy: -275.785599 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -80.467 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -852.820783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.820783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.724106 (E_RNA) where: Base-Base interactions energy: -607.753 where: short stacking energy: -269.936 Base-Backbone interact. energy: -0.624 local terms energy: -252.346750 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -84.115 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -835.935051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.935051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.511216 (E_RNA) where: Base-Base interactions energy: -587.838 where: short stacking energy: -243.280 Base-Backbone interact. energy: -0.403 local terms energy: -254.270118 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -72.738 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -817.222799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.222799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.013681 (E_RNA) where: Base-Base interactions energy: -576.327 where: short stacking energy: -255.303 Base-Backbone interact. energy: -0.838 local terms energy: -240.848521 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -74.754 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -738.764268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.764268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.339719 (E_RNA) where: Base-Base interactions energy: -510.030 where: short stacking energy: -217.853 Base-Backbone interact. energy: -0.417 local terms energy: -235.892862 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -803.959008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.959008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.780991 (E_RNA) where: Base-Base interactions energy: -557.520 where: short stacking energy: -236.761 Base-Backbone interact. energy: -1.115 local terms energy: -250.146144 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -78.752 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -691.669561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.669561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.200075 (E_RNA) where: Base-Base interactions energy: -472.483 where: short stacking energy: -201.645 Base-Backbone interact. energy: -0.748 local terms energy: -220.968899 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -685.123352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.123352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.596751 (E_RNA) where: Base-Base interactions energy: -456.994 where: short stacking energy: -217.841 Base-Backbone interact. energy: -0.781 local terms energy: -229.822000 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -652.445455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.445455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.868622 (E_RNA) where: Base-Base interactions energy: -459.683 where: short stacking energy: -194.819 Base-Backbone interact. energy: -0.514 local terms energy: -199.670966 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -899.714843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.714843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.496442 (E_RNA) where: Base-Base interactions energy: -620.479 where: short stacking energy: -261.271 Base-Backbone interact. energy: -1.203 local terms energy: -285.814689 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -59.079 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -82.814 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -893.385833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.385833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.215707 (E_RNA) where: Base-Base interactions energy: -628.437 where: short stacking energy: -256.838 Base-Backbone interact. energy: -0.729 local terms energy: -272.049161 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -80.633 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -851.808072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.808072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.922242 (E_RNA) where: Base-Base interactions energy: -600.786 where: short stacking energy: -248.883 Base-Backbone interact. energy: -0.312 local terms energy: -257.824222 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -80.440 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -847.310525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.310525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.428063 (E_RNA) where: Base-Base interactions energy: -582.092 where: short stacking energy: -237.869 Base-Backbone interact. energy: 0.790 local terms energy: -267.126369 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -80.012 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -817.451336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.451336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.914712 (E_RNA) where: Base-Base interactions energy: -563.665 where: short stacking energy: -233.790 Base-Backbone interact. energy: -1.026 local terms energy: -260.223688 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -71.993 Dist. restrs. and SS energy: 7.463 (S_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: 491 Temperature: 1.150000 Total energy: -779.309790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.309790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.881107 (E_RNA) where: Base-Base interactions energy: -549.602 where: short stacking energy: -228.992 Base-Backbone interact. energy: -0.330 local terms energy: -236.949748 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -71.296 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -724.214610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.214610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.869622 (E_RNA) where: Base-Base interactions energy: -514.840 where: short stacking energy: -221.160 Base-Backbone interact. energy: 0.298 local terms energy: -217.327937 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: 7.655 (S_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: 491 Temperature: 1.250000 Total energy: -681.669916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.669916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.401041 (E_RNA) where: Base-Base interactions energy: -469.421 where: short stacking energy: -209.138 Base-Backbone interact. energy: -0.753 local terms energy: -213.227450 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -60.025 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -676.662701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.662701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.289979 (E_RNA) where: Base-Base interactions energy: -463.754 where: short stacking energy: -191.566 Base-Backbone interact. energy: 0.579 local terms energy: -220.115672 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -634.877349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.877349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.103352 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -172.440 Base-Backbone interact. energy: 0.197 local terms energy: -214.883034 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -884.549629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.549629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.256804 (E_RNA) where: Base-Base interactions energy: -620.982 where: short stacking energy: -262.699 Base-Backbone interact. energy: -0.090 local terms energy: -271.185086 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -85.295 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -898.535593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.535593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.442677 (E_RNA) where: Base-Base interactions energy: -622.158 where: short stacking energy: -249.493 Base-Backbone interact. energy: -0.430 local terms energy: -283.855023 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -86.597 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -848.601493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.601493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.339063 (E_RNA) where: Base-Base interactions energy: -584.407 where: short stacking energy: -247.850 Base-Backbone interact. energy: -0.499 local terms energy: -271.433212 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -79.837 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -833.360530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.360530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.928958 (E_RNA) where: Base-Base interactions energy: -596.107 where: short stacking energy: -256.627 Base-Backbone interact. energy: -0.448 local terms energy: -238.374228 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -78.533 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -807.199264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.199264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.850472 (E_RNA) where: Base-Base interactions energy: -561.074 where: short stacking energy: -232.273 Base-Backbone interact. energy: -0.111 local terms energy: -255.665749 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -73.607 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -800.424403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.424403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.357404 (E_RNA) where: Base-Base interactions energy: -551.695 where: short stacking energy: -225.056 Base-Backbone interact. energy: -0.804 local terms energy: -254.858598 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -673.060265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.060265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.074924 (E_RNA) where: Base-Base interactions energy: -484.169 where: short stacking energy: -205.483 Base-Backbone interact. energy: -0.031 local terms energy: -189.874208 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -710.401870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.401870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.716319 (E_RNA) where: Base-Base interactions energy: -508.813 where: short stacking energy: -208.713 Base-Backbone interact. energy: -1.208 local terms energy: -207.694962 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -63.089 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -684.121802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.121802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.149359 (E_RNA) where: Base-Base interactions energy: -490.232 where: short stacking energy: -208.607 Base-Backbone interact. energy: -0.606 local terms energy: -201.311344 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -59.632 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -611.360540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.360540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.595220 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -184.213 Base-Backbone interact. energy: 0.350 local terms energy: -192.393976 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -903.449772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.449772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.945550 (E_RNA) where: Base-Base interactions energy: -637.469 where: short stacking energy: -281.602 Base-Backbone interact. energy: -0.415 local terms energy: -273.061743 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -86.240 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -898.813682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.813682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.447988 (E_RNA) where: Base-Base interactions energy: -625.602 where: short stacking energy: -271.456 Base-Backbone interact. energy: 0.300 local terms energy: -280.146700 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -91.949 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -851.981586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.981586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.090128 (E_RNA) where: Base-Base interactions energy: -596.437 where: short stacking energy: -263.268 Base-Backbone interact. energy: -0.255 local terms energy: -263.397929 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -80.440 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -843.535321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.535321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.159140 (E_RNA) where: Base-Base interactions energy: -598.664 where: short stacking energy: -265.550 Base-Backbone interact. energy: -0.357 local terms energy: -252.138549 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -84.373 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -816.536874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.536874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.706422 (E_RNA) where: Base-Base interactions energy: -562.830 where: short stacking energy: -228.279 Base-Backbone interact. energy: -0.680 local terms energy: -254.196478 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -75.586 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -786.565006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.565006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.587121 (E_RNA) where: Base-Base interactions energy: -555.444 where: short stacking energy: -220.510 Base-Backbone interact. energy: -0.702 local terms energy: -235.441116 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -683.057392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.057392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.720687 (E_RNA) where: Base-Base interactions energy: -457.117 where: short stacking energy: -203.568 Base-Backbone interact. energy: -0.701 local terms energy: -230.902521 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -59.988 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -756.215552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.215552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.515331 (E_RNA) where: Base-Base interactions energy: -522.219 where: short stacking energy: -223.380 Base-Backbone interact. energy: -0.274 local terms energy: -242.022511 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -70.264 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -662.973670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.973670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.203538 (E_RNA) where: Base-Base interactions energy: -478.620 where: short stacking energy: -194.468 Base-Backbone interact. energy: -0.987 local terms energy: -195.596701 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 12.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -629.715054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.715054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.378317 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -177.521 Base-Backbone interact. energy: 0.278 local terms energy: -198.773473 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -898.259238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.259238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.781462 (E_RNA) where: Base-Base interactions energy: -629.421 where: short stacking energy: -259.390 Base-Backbone interact. energy: 1.165 local terms energy: -276.525370 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -78.680 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -895.624496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.624496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.218242 (E_RNA) where: Base-Base interactions energy: -621.013 where: short stacking energy: -259.242 Base-Backbone interact. energy: -1.563 local terms energy: -279.642082 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -83.541 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -861.080601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.080601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.428240 (E_RNA) where: Base-Base interactions energy: -595.273 where: short stacking energy: -270.777 Base-Backbone interact. energy: -0.012 local terms energy: -273.143392 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -86.610 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -839.313576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.313576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.461188 (E_RNA) where: Base-Base interactions energy: -580.215 where: short stacking energy: -264.426 Base-Backbone interact. energy: 2.184 local terms energy: -268.430261 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -80.362 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -804.298867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.298867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.958773 (E_RNA) where: Base-Base interactions energy: -562.341 where: short stacking energy: -221.059 Base-Backbone interact. energy: -0.321 local terms energy: -249.297142 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -72.286 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -800.883927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.883927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.862769 (E_RNA) where: Base-Base interactions energy: -554.656 where: short stacking energy: -233.808 Base-Backbone interact. energy: -1.814 local terms energy: -248.393032 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -66.681 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -752.953588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.953588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.653065 (E_RNA) where: Base-Base interactions energy: -516.149 where: short stacking energy: -215.716 Base-Backbone interact. energy: -0.896 local terms energy: -243.608545 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: 7.699 (S_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: 494 Temperature: 1.250000 Total energy: -711.369399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.369399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.065883 (E_RNA) where: Base-Base interactions energy: -503.771 where: short stacking energy: -210.720 Base-Backbone interact. energy: 0.148 local terms energy: -215.443210 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -63.618 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -676.093714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.093714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.398449 (E_RNA) where: Base-Base interactions energy: -464.712 where: short stacking energy: -187.214 Base-Backbone interact. energy: -0.165 local terms energy: -215.520817 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -652.435518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.435518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.203609 (E_RNA) where: Base-Base interactions energy: -452.033 where: short stacking energy: -184.469 Base-Backbone interact. energy: -1.148 local terms energy: -206.022536 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -60.304 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -915.074981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.074981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.462328 (E_RNA) where: Base-Base interactions energy: -642.423 where: short stacking energy: -273.872 Base-Backbone interact. energy: 0.110 local terms energy: -279.149905 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -82.358 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -881.180749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.180749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.419381 (E_RNA) where: Base-Base interactions energy: -632.620 where: short stacking energy: -251.057 Base-Backbone interact. energy: -0.329 local terms energy: -255.470373 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -79.920 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -852.453652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.453652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.291250 (E_RNA) where: Base-Base interactions energy: -600.554 where: short stacking energy: -241.111 Base-Backbone interact. energy: -0.175 local terms energy: -259.561842 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -82.695 Dist. restrs. and SS energy: 7.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -831.016587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.016587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.642930 (E_RNA) where: Base-Base interactions energy: -588.888 where: short stacking energy: -231.078 Base-Backbone interact. energy: -0.313 local terms energy: -249.441557 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -65.228 Dist. restrs. and SS energy: 7.626 (S_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: 495 Temperature: 1.100000 Total energy: -845.102556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.102556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.646764 (E_RNA) where: Base-Base interactions energy: -589.363 where: short stacking energy: -255.074 Base-Backbone interact. energy: -0.742 local terms energy: -262.541819 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -78.895 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -759.653371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.653371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.805187 (E_RNA) where: Base-Base interactions energy: -527.857 where: short stacking energy: -230.653 Base-Backbone interact. energy: -0.192 local terms energy: -238.756173 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -731.790422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.790422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.827410 (E_RNA) where: Base-Base interactions energy: -472.332 where: short stacking energy: -215.813 Base-Backbone interact. energy: -0.537 local terms energy: -259.958448 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -74.369 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -756.768351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.768351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.066326 (E_RNA) where: Base-Base interactions energy: -550.004 where: short stacking energy: -235.877 Base-Backbone interact. energy: 5.037 local terms energy: -219.099842 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -60.306 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -651.579596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.579596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.656615 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -192.894 Base-Backbone interact. energy: 2.086 local terms energy: -225.747790 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -56.682 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -663.278977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.278977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.177730 (E_RNA) where: Base-Base interactions energy: -444.465 where: short stacking energy: -196.641 Base-Backbone interact. energy: -0.256 local terms energy: -225.456199 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -65.322 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -899.296520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.296520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.037849 (E_RNA) where: Base-Base interactions energy: -628.809 where: short stacking energy: -258.676 Base-Backbone interact. energy: 0.019 local terms energy: -278.248409 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -79.929 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -897.922420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.922420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.020943 (E_RNA) where: Base-Base interactions energy: -627.327 where: short stacking energy: -277.688 Base-Backbone interact. energy: -0.357 local terms energy: -278.336229 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -62.152 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -83.388 Dist. restrs. and SS energy: 8.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -853.545139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.545139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.806345 (E_RNA) where: Base-Base interactions energy: -592.785 where: short stacking energy: -253.474 Base-Backbone interact. energy: -0.934 local terms energy: -268.087243 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: 8.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -839.867853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.867853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.310412 (E_RNA) where: Base-Base interactions energy: -578.290 where: short stacking energy: -259.324 Base-Backbone interact. energy: -0.174 local terms energy: -268.846639 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -83.746 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -833.924039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.924039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.750966 (E_RNA) where: Base-Base interactions energy: -576.720 where: short stacking energy: -246.854 Base-Backbone interact. energy: -0.318 local terms energy: -264.712419 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -78.433 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -744.929161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.929161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.600266 (E_RNA) where: Base-Base interactions energy: -508.928 where: short stacking energy: -226.126 Base-Backbone interact. energy: -0.382 local terms energy: -243.290188 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -72.730 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -744.197501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.197501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.122765 (E_RNA) where: Base-Base interactions energy: -514.536 where: short stacking energy: -218.590 Base-Backbone interact. energy: -0.744 local terms energy: -234.843097 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -66.300 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -701.281155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.281155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.538615 (E_RNA) where: Base-Base interactions energy: -470.022 where: short stacking energy: -198.334 Base-Backbone interact. energy: -0.476 local terms energy: -232.040646 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -648.757277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.757277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.509011 (E_RNA) where: Base-Base interactions energy: -439.795 where: short stacking energy: -193.238 Base-Backbone interact. energy: 0.660 local terms energy: -212.374456 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 2.752 (S_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: 496 Temperature: 1.350000 Total energy: -652.281760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.281760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.418899 (E_RNA) where: Base-Base interactions energy: -459.293 where: short stacking energy: -199.199 Base-Backbone interact. energy: -1.033 local terms energy: -198.092737 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -894.450942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.450942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.411586 (E_RNA) where: Base-Base interactions energy: -621.484 where: short stacking energy: -261.735 Base-Backbone interact. energy: -0.066 local terms energy: -280.861476 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -877.223326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.223326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.332816 (E_RNA) where: Base-Base interactions energy: -631.391 where: short stacking energy: -268.461 Base-Backbone interact. energy: -0.413 local terms energy: -253.529105 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -81.798 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -855.186960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.186960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.232034 (E_RNA) where: Base-Base interactions energy: -606.799 where: short stacking energy: -250.402 Base-Backbone interact. energy: -1.395 local terms energy: -254.037204 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -87.693 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -848.534194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.534194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.765567 (E_RNA) where: Base-Base interactions energy: -597.079 where: short stacking energy: -253.992 Base-Backbone interact. energy: -1.230 local terms energy: -257.456401 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -75.512 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -832.359062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.359062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.232198 (E_RNA) where: Base-Base interactions energy: -590.630 where: short stacking energy: -255.737 Base-Backbone interact. energy: 0.727 local terms energy: -250.329294 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -78.839 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -771.000887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.000887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.957367 (E_RNA) where: Base-Base interactions energy: -535.571 where: short stacking energy: -220.763 Base-Backbone interact. energy: -0.976 local terms energy: -242.410295 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -74.441 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -729.376745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.376745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.791535 (E_RNA) where: Base-Base interactions energy: -501.653 where: short stacking energy: -192.442 Base-Backbone interact. energy: 1.254 local terms energy: -235.392417 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -62.164 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -719.452217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.452217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.369685 (E_RNA) where: Base-Base interactions energy: -498.354 where: short stacking energy: -205.754 Base-Backbone interact. energy: -0.331 local terms energy: -224.685147 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -696.520292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.520292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.028242 (E_RNA) where: Base-Base interactions energy: -466.156 where: short stacking energy: -196.913 Base-Backbone interact. energy: -0.665 local terms energy: -231.207277 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -65.907 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -620.593773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.593773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.614235 (E_RNA) where: Base-Base interactions energy: -420.848 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.329 local terms energy: -204.437436 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -898.877955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.877955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.613765 (E_RNA) where: Base-Base interactions energy: -633.038 where: short stacking energy: -260.359 Base-Backbone interact. energy: -0.486 local terms energy: -273.089165 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -80.379 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -888.255309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.255309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.485557 (E_RNA) where: Base-Base interactions energy: -613.979 where: short stacking energy: -273.967 Base-Backbone interact. energy: -0.236 local terms energy: -279.269882 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -83.783 Dist. restrs. and SS energy: 5.230 (S_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: 498 Temperature: 1.000000 Total energy: -861.899801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.899801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.754450 (E_RNA) where: Base-Base interactions energy: -602.145 where: short stacking energy: -262.945 Base-Backbone interact. energy: -0.406 local terms energy: -267.202490 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -81.016 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -854.701182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.701182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.539577 (E_RNA) where: Base-Base interactions energy: -596.838 where: short stacking energy: -263.113 Base-Backbone interact. energy: 1.251 local terms energy: -267.952969 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -80.678 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -811.025593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.025593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.628374 (E_RNA) where: Base-Base interactions energy: -568.729 where: short stacking energy: -237.175 Base-Backbone interact. energy: -0.329 local terms energy: -250.570697 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -76.881 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -754.875797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.875797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.275141 (E_RNA) where: Base-Base interactions energy: -532.871 where: short stacking energy: -216.566 Base-Backbone interact. energy: -0.649 local terms energy: -227.754953 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -718.340975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.340975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.218626 (E_RNA) where: Base-Base interactions energy: -502.251 where: short stacking energy: -217.373 Base-Backbone interact. energy: -0.361 local terms energy: -222.606451 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -60.952 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -711.572988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.572988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.510740 (E_RNA) where: Base-Base interactions energy: -486.187 where: short stacking energy: -214.774 Base-Backbone interact. energy: 0.502 local terms energy: -232.826424 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -64.589 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -668.973932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.973932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.843845 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -189.849 Base-Backbone interact. energy: -0.937 local terms energy: -232.573457 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -57.374 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -631.899537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.899537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.054317 (E_RNA) where: Base-Base interactions energy: -450.590 where: short stacking energy: -175.197 Base-Backbone interact. energy: 0.237 local terms energy: -184.701705 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -895.381977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.381977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.846118 (E_RNA) where: Base-Base interactions energy: -634.317 where: short stacking energy: -271.133 Base-Backbone interact. energy: -0.146 local terms energy: -269.383628 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -85.442 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -890.586008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.586008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.779828 (E_RNA) where: Base-Base interactions energy: -617.389 where: short stacking energy: -256.536 Base-Backbone interact. energy: 0.108 local terms energy: -280.498350 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -82.769 Dist. restrs. and SS energy: 7.194 (S_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: 499 Temperature: 1.000000 Total energy: -881.817314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.817314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.875678 (E_RNA) where: Base-Base interactions energy: -605.831 where: short stacking energy: -266.136 Base-Backbone interact. energy: -0.530 local terms energy: -281.514535 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -87.965 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -847.176381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.176381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.768406 (E_RNA) where: Base-Base interactions energy: -571.616 where: short stacking energy: -255.630 Base-Backbone interact. energy: -0.216 local terms energy: -282.936560 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -79.188 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -790.631354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.631354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.577890 (E_RNA) where: Base-Base interactions energy: -549.006 where: short stacking energy: -217.514 Base-Backbone interact. energy: 0.674 local terms energy: -251.245862 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: 8.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -738.604835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.604835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.085090 (E_RNA) where: Base-Base interactions energy: -513.406 where: short stacking energy: -228.276 Base-Backbone interact. energy: -0.055 local terms energy: -230.624104 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -744.517659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.517659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.938523 (E_RNA) where: Base-Base interactions energy: -483.653 where: short stacking energy: -211.617 Base-Backbone interact. energy: -1.306 local terms energy: -265.979849 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -79.540 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -698.178055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.178055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.583486 (E_RNA) where: Base-Base interactions energy: -471.484 where: short stacking energy: -200.893 Base-Backbone interact. energy: -0.677 local terms energy: -236.422169 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -63.613 Dist. restrs. and SS energy: 10.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -659.826422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.826422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.186240 (E_RNA) where: Base-Base interactions energy: -438.724 where: short stacking energy: -185.653 Base-Backbone interact. energy: -0.147 local terms energy: -228.315232 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -629.115919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.115919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.665567 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -183.238 Base-Backbone interact. energy: -0.511 local terms energy: -189.210001 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -905.015314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.015314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.775112 (E_RNA) where: Base-Base interactions energy: -622.644 where: short stacking energy: -259.567 Base-Backbone interact. energy: -1.085 local terms energy: -290.045972 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -82.687 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -885.203512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.203512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.256709 (E_RNA) where: Base-Base interactions energy: -611.168 where: short stacking energy: -267.295 Base-Backbone interact. energy: 0.308 local terms energy: -280.396623 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -88.268 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -864.138684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.138684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.731709 (E_RNA) where: Base-Base interactions energy: -617.058 where: short stacking energy: -252.149 Base-Backbone interact. energy: -0.410 local terms energy: -254.264113 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -79.506 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -853.346193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.346193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.611859 (E_RNA) where: Base-Base interactions energy: -608.372 where: short stacking energy: -253.467 Base-Backbone interact. energy: 1.081 local terms energy: -253.321057 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -81.019 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -817.328990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.328990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.580877 (E_RNA) where: Base-Base interactions energy: -555.565 where: short stacking energy: -241.951 Base-Backbone interact. energy: -0.154 local terms energy: -270.861998 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -77.270 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -735.727774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.727774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.993680 (E_RNA) where: Base-Base interactions energy: -505.952 where: short stacking energy: -239.485 Base-Backbone interact. energy: -0.323 local terms energy: -230.718041 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -72.714 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -732.396446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.396446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.510873 (E_RNA) where: Base-Base interactions energy: -499.278 where: short stacking energy: -205.080 Base-Backbone interact. energy: -1.061 local terms energy: -240.171955 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -706.482803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.482803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.987682 (E_RNA) where: Base-Base interactions energy: -494.010 where: short stacking energy: -202.514 Base-Backbone interact. energy: 0.111 local terms energy: -218.089200 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -64.961 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -678.009833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.009833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.365840 (E_RNA) where: Base-Base interactions energy: -486.579 where: short stacking energy: -205.265 Base-Backbone interact. energy: 0.205 local terms energy: -200.991640 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -55.126 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -602.391075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.561767 (E_RNA) where: Base-Base interactions energy: -421.358 where: short stacking energy: -165.619 Base-Backbone interact. energy: -1.630 local terms energy: -183.573591 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -881.326363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.326363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.892262 (E_RNA) where: Base-Base interactions energy: -613.758 where: short stacking energy: -264.915 Base-Backbone interact. energy: -1.303 local terms energy: -273.831459 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -83.949 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -890.888948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.888948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.328578 (E_RNA) where: Base-Base interactions energy: -610.686 where: short stacking energy: -265.074 Base-Backbone interact. energy: -1.524 local terms energy: -285.118208 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -89.532 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -878.418891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.418891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.133539 (E_RNA) where: Base-Base interactions energy: -621.572 where: short stacking energy: -254.481 Base-Backbone interact. energy: -0.195 local terms energy: -264.367263 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -870.067606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.067606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.258738 (E_RNA) where: Base-Base interactions energy: -602.260 where: short stacking energy: -253.610 Base-Backbone interact. energy: -0.817 local terms energy: -275.182055 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -87.178 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -818.736830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.736830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.315272 (E_RNA) where: Base-Base interactions energy: -564.629 where: short stacking energy: -243.482 Base-Backbone interact. energy: -0.283 local terms energy: -259.403282 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -83.359 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -748.731785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.731785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.908998 (E_RNA) where: Base-Base interactions energy: -514.682 where: short stacking energy: -226.845 Base-Backbone interact. energy: -1.443 local terms energy: -241.784471 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -666.921937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.921937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.659278 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -175.735 Base-Backbone interact. energy: 0.257 local terms energy: -229.639613 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -54.428 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -698.229928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.229928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.590049 (E_RNA) where: Base-Base interactions energy: -493.147 where: short stacking energy: -199.526 Base-Backbone interact. energy: 1.882 local terms energy: -212.325296 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -706.446766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.446766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.499188 (E_RNA) where: Base-Base interactions energy: -487.513 where: short stacking energy: -206.211 Base-Backbone interact. energy: -1.030 local terms energy: -226.955434 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -631.556932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.556932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.752299 (E_RNA) where: Base-Base interactions energy: -452.416 where: short stacking energy: -177.929 Base-Backbone interact. energy: -0.773 local terms energy: -185.563625 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 36648173 moves confirmed later: 40187037 all moves confirmed: 76835210 percent of confirmed moves: 9.604401 current total energy: -826.246599 recalc. total energy: -826.246599 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 36239407 moves confirmed later: 39536978 all moves confirmed: 75776385 percent of confirmed moves: 9.472048 current total energy: -843.068298 recalc. total energy: -843.068298 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 46152785 moves confirmed later: 52450972 all moves confirmed: 98603757 percent of confirmed moves: 12.325470 current total energy: -859.704728 recalc. total energy: -859.704728 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 43526145 moves confirmed later: 49034574 all moves confirmed: 92560719 percent of confirmed moves: 11.570090 current total energy: -792.840138 recalc. total energy: -792.840138 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 34601356 moves confirmed later: 37421490 all moves confirmed: 72022846 percent of confirmed moves: 9.002856 current total energy: -790.247733 recalc. total energy: -790.247733 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 46711474 moves confirmed later: 53246635 all moves confirmed: 99958109 percent of confirmed moves: 12.494764 current total energy: -639.130734 recalc. total energy: -639.130734 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 43493155 moves confirmed later: 49091974 all moves confirmed: 92585129 percent of confirmed moves: 11.573141 current total energy: -650.987017 recalc. total energy: -650.987017 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 39284250 moves confirmed later: 43697705 all moves confirmed: 82981955 percent of confirmed moves: 10.372744 current total energy: -587.999441 recalc. total energy: -587.999441 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 44838794 moves confirmed later: 50683045 all moves confirmed: 95521839 percent of confirmed moves: 11.940230 current total energy: -568.467472 recalc. total energy: -568.467472 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 43872811 moves confirmed later: 49508623 all moves confirmed: 93381434 percent of confirmed moves: 11.672679 current total energy: -583.914473 recalc. total energy: -583.914473 out arg RESULTS//1/seq1-4hits-ac-remove-6c3528b0_01 Time of doing 8000000 iterations: 7762.725 seconds